Apply override to Fix classes
This commit is contained in:
@ -21,16 +21,15 @@ namespace LAMMPS_NS {
|
|||||||
class FixNHAsphere : public FixNH {
|
class FixNHAsphere : public FixNH {
|
||||||
public:
|
public:
|
||||||
FixNHAsphere(class LAMMPS *, int, char **);
|
FixNHAsphere(class LAMMPS *, int, char **);
|
||||||
virtual ~FixNHAsphere() {}
|
void init() override;
|
||||||
void init();
|
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
double dtq;
|
double dtq;
|
||||||
class AtomVecEllipsoid *avec;
|
class AtomVecEllipsoid *avec;
|
||||||
|
|
||||||
void nve_v();
|
void nve_v() override;
|
||||||
void nve_x();
|
void nve_x() override;
|
||||||
void nh_v_temp();
|
void nh_v_temp() override;
|
||||||
};
|
};
|
||||||
|
|
||||||
} // namespace LAMMPS_NS
|
} // namespace LAMMPS_NS
|
||||||
|
|||||||
@ -27,7 +27,6 @@ namespace LAMMPS_NS {
|
|||||||
class FixNPHAsphere : public FixNHAsphere {
|
class FixNPHAsphere : public FixNHAsphere {
|
||||||
public:
|
public:
|
||||||
FixNPHAsphere(class LAMMPS *, int, char **);
|
FixNPHAsphere(class LAMMPS *, int, char **);
|
||||||
~FixNPHAsphere() {}
|
|
||||||
};
|
};
|
||||||
|
|
||||||
} // namespace LAMMPS_NS
|
} // namespace LAMMPS_NS
|
||||||
|
|||||||
@ -27,7 +27,6 @@ namespace LAMMPS_NS {
|
|||||||
class FixNPTAsphere : public FixNHAsphere {
|
class FixNPTAsphere : public FixNHAsphere {
|
||||||
public:
|
public:
|
||||||
FixNPTAsphere(class LAMMPS *, int, char **);
|
FixNPTAsphere(class LAMMPS *, int, char **);
|
||||||
~FixNPTAsphere() {}
|
|
||||||
};
|
};
|
||||||
|
|
||||||
} // namespace LAMMPS_NS
|
} // namespace LAMMPS_NS
|
||||||
|
|||||||
@ -27,9 +27,9 @@ namespace LAMMPS_NS {
|
|||||||
class FixNVEAsphere : public FixNVE {
|
class FixNVEAsphere : public FixNVE {
|
||||||
public:
|
public:
|
||||||
FixNVEAsphere(class LAMMPS *, int, char **);
|
FixNVEAsphere(class LAMMPS *, int, char **);
|
||||||
void init();
|
void init() override;
|
||||||
void initial_integrate(int);
|
void initial_integrate(int) override;
|
||||||
void final_integrate();
|
void final_integrate() override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
double dtq;
|
double dtq;
|
||||||
|
|||||||
@ -27,8 +27,8 @@ namespace LAMMPS_NS {
|
|||||||
class FixNVEAsphereNoforce : public FixNVENoforce {
|
class FixNVEAsphereNoforce : public FixNVENoforce {
|
||||||
public:
|
public:
|
||||||
FixNVEAsphereNoforce(class LAMMPS *, int, char **);
|
FixNVEAsphereNoforce(class LAMMPS *, int, char **);
|
||||||
void initial_integrate(int);
|
void initial_integrate(int) override;
|
||||||
void init();
|
void init() override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
double dtq;
|
double dtq;
|
||||||
|
|||||||
@ -27,11 +27,10 @@ namespace LAMMPS_NS {
|
|||||||
class FixNVELine : public FixNVE {
|
class FixNVELine : public FixNVE {
|
||||||
public:
|
public:
|
||||||
FixNVELine(class LAMMPS *, int, char **);
|
FixNVELine(class LAMMPS *, int, char **);
|
||||||
~FixNVELine() {}
|
int setmask() override;
|
||||||
int setmask();
|
void init() override;
|
||||||
void init();
|
void initial_integrate(int) override;
|
||||||
void initial_integrate(int);
|
void final_integrate() override;
|
||||||
void final_integrate();
|
|
||||||
|
|
||||||
private:
|
private:
|
||||||
double MINUSPI, TWOPI;
|
double MINUSPI, TWOPI;
|
||||||
|
|||||||
@ -27,11 +27,10 @@ namespace LAMMPS_NS {
|
|||||||
class FixNVETri : public FixNVE {
|
class FixNVETri : public FixNVE {
|
||||||
public:
|
public:
|
||||||
FixNVETri(class LAMMPS *, int, char **);
|
FixNVETri(class LAMMPS *, int, char **);
|
||||||
~FixNVETri() {}
|
int setmask() override;
|
||||||
int setmask();
|
void init() override;
|
||||||
void init();
|
void initial_integrate(int) override;
|
||||||
void initial_integrate(int);
|
void final_integrate() override;
|
||||||
void final_integrate();
|
|
||||||
|
|
||||||
private:
|
private:
|
||||||
double dtq;
|
double dtq;
|
||||||
|
|||||||
@ -27,7 +27,6 @@ namespace LAMMPS_NS {
|
|||||||
class FixNVTAsphere : public FixNHAsphere {
|
class FixNVTAsphere : public FixNHAsphere {
|
||||||
public:
|
public:
|
||||||
FixNVTAsphere(class LAMMPS *, int, char **);
|
FixNVTAsphere(class LAMMPS *, int, char **);
|
||||||
~FixNVTAsphere() {}
|
|
||||||
};
|
};
|
||||||
|
|
||||||
} // namespace LAMMPS_NS
|
} // namespace LAMMPS_NS
|
||||||
|
|||||||
@ -30,26 +30,26 @@ namespace LAMMPS_NS {
|
|||||||
class FixBocs : public Fix {
|
class FixBocs : public Fix {
|
||||||
public:
|
public:
|
||||||
FixBocs(class LAMMPS *, int, char **); // MRD NJD
|
FixBocs(class LAMMPS *, int, char **); // MRD NJD
|
||||||
virtual ~FixBocs(); // MRD NJD
|
~FixBocs() override; // MRD NJD
|
||||||
int setmask();
|
int setmask() override;
|
||||||
virtual void init();
|
void init() override;
|
||||||
virtual void setup(int);
|
void setup(int) override;
|
||||||
virtual void initial_integrate(int);
|
void initial_integrate(int) override;
|
||||||
virtual void final_integrate();
|
void final_integrate() override;
|
||||||
void initial_integrate_respa(int, int, int);
|
void initial_integrate_respa(int, int, int) override;
|
||||||
void pre_force_respa(int, int, int);
|
void pre_force_respa(int, int, int) override;
|
||||||
void final_integrate_respa(int, int);
|
void final_integrate_respa(int, int) override;
|
||||||
virtual void pre_exchange();
|
void pre_exchange() override;
|
||||||
double compute_scalar();
|
double compute_scalar() override;
|
||||||
virtual double compute_vector(int);
|
double compute_vector(int) override;
|
||||||
void write_restart(FILE *);
|
void write_restart(FILE *) override;
|
||||||
virtual int pack_restart_data(double *); // pack restart data
|
virtual int pack_restart_data(double *); // pack restart data
|
||||||
virtual void restart(char *);
|
void restart(char *) override;
|
||||||
int modify_param(int, char **);
|
int modify_param(int, char **) override;
|
||||||
void reset_target(double);
|
void reset_target(double) override;
|
||||||
void reset_dt();
|
void reset_dt() override;
|
||||||
virtual void *extract(const char *, int &);
|
void *extract(const char *, int &) override;
|
||||||
double memory_usage();
|
double memory_usage() override;
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
int dimension, which;
|
int dimension, which;
|
||||||
|
|||||||
@ -21,16 +21,15 @@ namespace LAMMPS_NS {
|
|||||||
class FixNHBody : public FixNH {
|
class FixNHBody : public FixNH {
|
||||||
public:
|
public:
|
||||||
FixNHBody(class LAMMPS *, int, char **);
|
FixNHBody(class LAMMPS *, int, char **);
|
||||||
virtual ~FixNHBody() {}
|
void init() override;
|
||||||
void init();
|
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
double dtq;
|
double dtq;
|
||||||
class AtomVecBody *avec;
|
class AtomVecBody *avec;
|
||||||
|
|
||||||
void nve_v();
|
void nve_v() override;
|
||||||
void nve_x();
|
void nve_x() override;
|
||||||
void nh_v_temp();
|
void nh_v_temp() override;
|
||||||
};
|
};
|
||||||
|
|
||||||
} // namespace LAMMPS_NS
|
} // namespace LAMMPS_NS
|
||||||
|
|||||||
@ -27,7 +27,6 @@ namespace LAMMPS_NS {
|
|||||||
class FixNPHBody : public FixNHBody {
|
class FixNPHBody : public FixNHBody {
|
||||||
public:
|
public:
|
||||||
FixNPHBody(class LAMMPS *, int, char **);
|
FixNPHBody(class LAMMPS *, int, char **);
|
||||||
~FixNPHBody() {}
|
|
||||||
};
|
};
|
||||||
|
|
||||||
} // namespace LAMMPS_NS
|
} // namespace LAMMPS_NS
|
||||||
|
|||||||
@ -27,7 +27,6 @@ namespace LAMMPS_NS {
|
|||||||
class FixNPTBody : public FixNHBody {
|
class FixNPTBody : public FixNHBody {
|
||||||
public:
|
public:
|
||||||
FixNPTBody(class LAMMPS *, int, char **);
|
FixNPTBody(class LAMMPS *, int, char **);
|
||||||
~FixNPTBody() {}
|
|
||||||
};
|
};
|
||||||
|
|
||||||
} // namespace LAMMPS_NS
|
} // namespace LAMMPS_NS
|
||||||
|
|||||||
@ -27,9 +27,9 @@ namespace LAMMPS_NS {
|
|||||||
class FixNVEBody : public FixNVE {
|
class FixNVEBody : public FixNVE {
|
||||||
public:
|
public:
|
||||||
FixNVEBody(class LAMMPS *, int, char **);
|
FixNVEBody(class LAMMPS *, int, char **);
|
||||||
void init();
|
void init() override;
|
||||||
void initial_integrate(int);
|
void initial_integrate(int) override;
|
||||||
void final_integrate();
|
void final_integrate() override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
double dtq;
|
double dtq;
|
||||||
|
|||||||
@ -27,7 +27,6 @@ namespace LAMMPS_NS {
|
|||||||
class FixNVTBody : public FixNHBody {
|
class FixNVTBody : public FixNHBody {
|
||||||
public:
|
public:
|
||||||
FixNVTBody(class LAMMPS *, int, char **);
|
FixNVTBody(class LAMMPS *, int, char **);
|
||||||
~FixNVTBody() {}
|
|
||||||
};
|
};
|
||||||
|
|
||||||
} // namespace LAMMPS_NS
|
} // namespace LAMMPS_NS
|
||||||
|
|||||||
@ -27,12 +27,12 @@ namespace LAMMPS_NS {
|
|||||||
class FixWallBodyPolygon : public Fix {
|
class FixWallBodyPolygon : public Fix {
|
||||||
public:
|
public:
|
||||||
FixWallBodyPolygon(class LAMMPS *, int, char **);
|
FixWallBodyPolygon(class LAMMPS *, int, char **);
|
||||||
virtual ~FixWallBodyPolygon();
|
~FixWallBodyPolygon() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void init();
|
void init() override;
|
||||||
void setup(int);
|
void setup(int) override;
|
||||||
virtual void post_force(int);
|
void post_force(int) override;
|
||||||
void reset_dt();
|
void reset_dt() override;
|
||||||
|
|
||||||
struct Contact {
|
struct Contact {
|
||||||
int ibody, jbody; // body (i.e. atom) indices (not tags)
|
int ibody, jbody; // body (i.e. atom) indices (not tags)
|
||||||
|
|||||||
@ -27,12 +27,12 @@ namespace LAMMPS_NS {
|
|||||||
class FixWallBodyPolyhedron : public Fix {
|
class FixWallBodyPolyhedron : public Fix {
|
||||||
public:
|
public:
|
||||||
FixWallBodyPolyhedron(class LAMMPS *, int, char **);
|
FixWallBodyPolyhedron(class LAMMPS *, int, char **);
|
||||||
virtual ~FixWallBodyPolyhedron();
|
~FixWallBodyPolyhedron() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void init();
|
void init() override;
|
||||||
void setup(int);
|
void setup(int) override;
|
||||||
virtual void post_force(int);
|
void post_force(int) override;
|
||||||
void reset_dt();
|
void reset_dt() override;
|
||||||
|
|
||||||
struct Contact {
|
struct Contact {
|
||||||
int ibody, jbody; // body (i.e. atom) indices (not tags)
|
int ibody, jbody; // body (i.e. atom) indices (not tags)
|
||||||
|
|||||||
@ -27,9 +27,9 @@ namespace LAMMPS_NS {
|
|||||||
class FixBrownian : public FixBrownianBase {
|
class FixBrownian : public FixBrownianBase {
|
||||||
public:
|
public:
|
||||||
FixBrownian(class LAMMPS *, int, char **);
|
FixBrownian(class LAMMPS *, int, char **);
|
||||||
virtual ~FixBrownian(){};
|
|
||||||
void init();
|
void init() override;
|
||||||
void initial_integrate(int);
|
void initial_integrate(int) override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
template <int Tp_UNIFORM, int Tp_GAUSS, int Tp_2D> void initial_integrate_templated();
|
template <int Tp_UNIFORM, int Tp_GAUSS, int Tp_2D> void initial_integrate_templated();
|
||||||
|
|||||||
@ -27,9 +27,9 @@ namespace LAMMPS_NS {
|
|||||||
class FixBrownianAsphere : public FixBrownianBase {
|
class FixBrownianAsphere : public FixBrownianBase {
|
||||||
public:
|
public:
|
||||||
FixBrownianAsphere(class LAMMPS *, int, char **);
|
FixBrownianAsphere(class LAMMPS *, int, char **);
|
||||||
virtual ~FixBrownianAsphere(){};
|
|
||||||
void initial_integrate(int);
|
void initial_integrate(int) override;
|
||||||
void init();
|
void init() override;
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
class AtomVecEllipsoid *avec;
|
class AtomVecEllipsoid *avec;
|
||||||
|
|||||||
@ -21,10 +21,10 @@ namespace LAMMPS_NS {
|
|||||||
class FixBrownianBase : public Fix {
|
class FixBrownianBase : public Fix {
|
||||||
public:
|
public:
|
||||||
FixBrownianBase(class LAMMPS *, int, char **);
|
FixBrownianBase(class LAMMPS *, int, char **);
|
||||||
virtual ~FixBrownianBase();
|
~FixBrownianBase() override;
|
||||||
void init();
|
void init() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void reset_dt();
|
void reset_dt() override;
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
int seed; // RNG seed
|
int seed; // RNG seed
|
||||||
|
|||||||
@ -27,9 +27,9 @@ namespace LAMMPS_NS {
|
|||||||
class FixBrownianSphere : public FixBrownianBase {
|
class FixBrownianSphere : public FixBrownianBase {
|
||||||
public:
|
public:
|
||||||
FixBrownianSphere(class LAMMPS *, int, char **);
|
FixBrownianSphere(class LAMMPS *, int, char **);
|
||||||
virtual ~FixBrownianSphere(){};
|
|
||||||
void init();
|
void init() override;
|
||||||
void initial_integrate(int);
|
void initial_integrate(int) override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
template <int Tp_UNIFORM, int Tp_GAUSS, int Tp_2D> void initial_integrate_templated();
|
template <int Tp_UNIFORM, int Tp_GAUSS, int Tp_2D> void initial_integrate_templated();
|
||||||
|
|||||||
@ -26,11 +26,11 @@ namespace LAMMPS_NS {
|
|||||||
class FixPropelSelf : public Fix {
|
class FixPropelSelf : public Fix {
|
||||||
public:
|
public:
|
||||||
FixPropelSelf(class LAMMPS *, int, char **);
|
FixPropelSelf(class LAMMPS *, int, char **);
|
||||||
virtual ~FixPropelSelf(){};
|
|
||||||
void init();
|
void init() override;
|
||||||
void post_force(int);
|
void post_force(int) override;
|
||||||
void setup(int);
|
void setup(int) override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
double magnitude;
|
double magnitude;
|
||||||
|
|||||||
@ -27,9 +27,9 @@ namespace LAMMPS_NS {
|
|||||||
class FixNVEDot : public FixNVE {
|
class FixNVEDot : public FixNVE {
|
||||||
public:
|
public:
|
||||||
FixNVEDot(class LAMMPS *, int, char **);
|
FixNVEDot(class LAMMPS *, int, char **);
|
||||||
void init();
|
void init() override;
|
||||||
void initial_integrate(int);
|
void initial_integrate(int) override;
|
||||||
void final_integrate();
|
void final_integrate() override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
double dt, dthlf, dthlfm;
|
double dt, dthlf, dthlfm;
|
||||||
|
|||||||
@ -27,10 +27,10 @@ namespace LAMMPS_NS {
|
|||||||
class FixNVEDotcLangevin : public FixNVE {
|
class FixNVEDotcLangevin : public FixNVE {
|
||||||
public:
|
public:
|
||||||
FixNVEDotcLangevin(class LAMMPS *, int, char **);
|
FixNVEDotcLangevin(class LAMMPS *, int, char **);
|
||||||
virtual ~FixNVEDotcLangevin();
|
~FixNVEDotcLangevin() override;
|
||||||
void init();
|
void init() override;
|
||||||
void initial_integrate(int);
|
void initial_integrate(int) override;
|
||||||
void final_integrate();
|
void final_integrate() override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
double dt, dthlf, dthlfm, dtqrt;
|
double dt, dthlf, dthlfm, dtqrt;
|
||||||
|
|||||||
@ -27,9 +27,9 @@ namespace LAMMPS_NS {
|
|||||||
class FixWallColloid : public FixWall {
|
class FixWallColloid : public FixWall {
|
||||||
public:
|
public:
|
||||||
FixWallColloid(class LAMMPS *, int, char **);
|
FixWallColloid(class LAMMPS *, int, char **);
|
||||||
void init();
|
void init() override;
|
||||||
void precompute(int);
|
void precompute(int) override;
|
||||||
void wall_particle(int, int, double);
|
void wall_particle(int, int, double) override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
double coeff1[6], coeff2[6], coeff3[6], coeff4[6];
|
double coeff1[6], coeff2[6], coeff3[6], coeff4[6];
|
||||||
|
|||||||
@ -27,22 +27,22 @@ namespace LAMMPS_NS {
|
|||||||
class FixPolarizeBEMGMRES : public Fix {
|
class FixPolarizeBEMGMRES : public Fix {
|
||||||
public:
|
public:
|
||||||
FixPolarizeBEMGMRES(class LAMMPS *, int, char **);
|
FixPolarizeBEMGMRES(class LAMMPS *, int, char **);
|
||||||
~FixPolarizeBEMGMRES();
|
~FixPolarizeBEMGMRES() override;
|
||||||
virtual int setmask();
|
int setmask() override;
|
||||||
virtual void init();
|
void init() override;
|
||||||
virtual void setup(int);
|
void setup(int) override;
|
||||||
virtual void pre_force(int);
|
void pre_force(int) override;
|
||||||
int pack_forward_comm(int, int *, double *, int, int *);
|
int pack_forward_comm(int, int *, double *, int, int *) override;
|
||||||
void unpack_forward_comm(int, int, double *);
|
void unpack_forward_comm(int, int, double *) override;
|
||||||
int pack_exchange(int, double *);
|
int pack_exchange(int, double *) override;
|
||||||
int unpack_exchange(int, double *);
|
int unpack_exchange(int, double *) override;
|
||||||
virtual double compute_vector(int);
|
double compute_vector(int) override;
|
||||||
|
|
||||||
int modify_param(int, char **);
|
int modify_param(int, char **) override;
|
||||||
double memory_usage();
|
double memory_usage() override;
|
||||||
void grow_arrays(int);
|
void grow_arrays(int) override;
|
||||||
void copy_arrays(int, int, int);
|
void copy_arrays(int, int, int) override;
|
||||||
void set_arrays(int);
|
void set_arrays(int) override;
|
||||||
virtual void allocate();
|
virtual void allocate();
|
||||||
virtual void deallocate();
|
virtual void deallocate();
|
||||||
|
|
||||||
|
|||||||
@ -27,15 +27,15 @@ namespace LAMMPS_NS {
|
|||||||
class FixPolarizeBEMICC : public Fix {
|
class FixPolarizeBEMICC : public Fix {
|
||||||
public:
|
public:
|
||||||
FixPolarizeBEMICC(class LAMMPS *, int, char **);
|
FixPolarizeBEMICC(class LAMMPS *, int, char **);
|
||||||
~FixPolarizeBEMICC() = default;
|
|
||||||
virtual int setmask();
|
int setmask() override;
|
||||||
virtual void init();
|
void init() override;
|
||||||
virtual void setup(int);
|
void setup(int) override;
|
||||||
virtual void pre_force(int);
|
void pre_force(int) override;
|
||||||
virtual double compute_vector(int);
|
double compute_vector(int) override;
|
||||||
int modify_param(int, char **);
|
int modify_param(int, char **) override;
|
||||||
int pack_forward_comm(int, int *, double *, int, int *);
|
int pack_forward_comm(int, int *, double *, int, int *) override;
|
||||||
void unpack_forward_comm(int, int, double *);
|
void unpack_forward_comm(int, int, double *) override;
|
||||||
|
|
||||||
virtual void compute_induced_charges();
|
virtual void compute_induced_charges();
|
||||||
void set_dielectric_params(double, double, double, double, int, double);
|
void set_dielectric_params(double, double, double, double, int, double);
|
||||||
|
|||||||
@ -27,25 +27,25 @@ namespace LAMMPS_NS {
|
|||||||
class FixPolarizeFunctional : public Fix {
|
class FixPolarizeFunctional : public Fix {
|
||||||
public:
|
public:
|
||||||
FixPolarizeFunctional(class LAMMPS *, int, char **);
|
FixPolarizeFunctional(class LAMMPS *, int, char **);
|
||||||
~FixPolarizeFunctional();
|
~FixPolarizeFunctional() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void init();
|
void init() override;
|
||||||
void init_list(int, class NeighList *);
|
void init_list(int, class NeighList *) override;
|
||||||
void setup(int);
|
void setup(int) override;
|
||||||
void setup_pre_force(int vflag);
|
void setup_pre_force(int vflag) override;
|
||||||
void pre_force(int);
|
void pre_force(int) override;
|
||||||
int pack_exchange(int, double *);
|
int pack_exchange(int, double *) override;
|
||||||
int unpack_exchange(int, double *);
|
int unpack_exchange(int, double *) override;
|
||||||
int pack_forward_comm(int, int *, double *, int, int *);
|
int pack_forward_comm(int, int *, double *, int, int *) override;
|
||||||
void unpack_forward_comm(int, int, double *);
|
void unpack_forward_comm(int, int, double *) override;
|
||||||
|
|
||||||
int modify_param(int, char **);
|
int modify_param(int, char **) override;
|
||||||
double memory_usage();
|
double memory_usage() override;
|
||||||
void allocate();
|
void allocate();
|
||||||
void deallocate();
|
void deallocate();
|
||||||
void grow_arrays(int);
|
void grow_arrays(int) override;
|
||||||
void copy_arrays(int, int, int);
|
void copy_arrays(int, int, int) override;
|
||||||
void set_arrays(int);
|
void set_arrays(int) override;
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
int nmax;
|
int nmax;
|
||||||
|
|||||||
@ -27,12 +27,12 @@ namespace LAMMPS_NS {
|
|||||||
class FixSAEDVTK : public Fix {
|
class FixSAEDVTK : public Fix {
|
||||||
public:
|
public:
|
||||||
FixSAEDVTK(class LAMMPS *, int, char **);
|
FixSAEDVTK(class LAMMPS *, int, char **);
|
||||||
~FixSAEDVTK();
|
~FixSAEDVTK() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void init();
|
void init() override;
|
||||||
void setup(int);
|
void setup(int) override;
|
||||||
void end_of_step();
|
void end_of_step() override;
|
||||||
double compute_vector(int);
|
double compute_vector(int) override;
|
||||||
void reset_timestep(bigint);
|
void reset_timestep(bigint);
|
||||||
|
|
||||||
private:
|
private:
|
||||||
|
|||||||
@ -27,10 +27,9 @@ namespace LAMMPS_NS {
|
|||||||
class FixEDPDSource : public Fix {
|
class FixEDPDSource : public Fix {
|
||||||
public:
|
public:
|
||||||
FixEDPDSource(class LAMMPS *, int, char **);
|
FixEDPDSource(class LAMMPS *, int, char **);
|
||||||
~FixEDPDSource() = default;
|
int setmask() override;
|
||||||
int setmask();
|
void init() override;
|
||||||
void init();
|
void post_force(int) override;
|
||||||
void post_force(int);
|
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
int option;
|
int option;
|
||||||
|
|||||||
@ -27,12 +27,11 @@ namespace LAMMPS_NS {
|
|||||||
class FixMvvDPD : public Fix {
|
class FixMvvDPD : public Fix {
|
||||||
public:
|
public:
|
||||||
FixMvvDPD(class LAMMPS *, int, char **);
|
FixMvvDPD(class LAMMPS *, int, char **);
|
||||||
virtual ~FixMvvDPD() {}
|
int setmask() override;
|
||||||
int setmask();
|
void init() override;
|
||||||
virtual void init();
|
void initial_integrate(int) override;
|
||||||
virtual void initial_integrate(int);
|
void final_integrate() override;
|
||||||
virtual void final_integrate();
|
void reset_dt() override;
|
||||||
virtual void reset_dt();
|
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
double dtv, dtf;
|
double dtv, dtf;
|
||||||
|
|||||||
@ -27,12 +27,11 @@ namespace LAMMPS_NS {
|
|||||||
class FixMvvEDPD : public Fix {
|
class FixMvvEDPD : public Fix {
|
||||||
public:
|
public:
|
||||||
FixMvvEDPD(class LAMMPS *, int, char **);
|
FixMvvEDPD(class LAMMPS *, int, char **);
|
||||||
virtual ~FixMvvEDPD() {}
|
int setmask() override;
|
||||||
int setmask();
|
void init() override;
|
||||||
virtual void init();
|
void initial_integrate(int) override;
|
||||||
virtual void initial_integrate(int);
|
void final_integrate() override;
|
||||||
virtual void final_integrate();
|
void reset_dt() override;
|
||||||
virtual void reset_dt();
|
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
double dtv, dtf;
|
double dtv, dtf;
|
||||||
|
|||||||
@ -27,12 +27,11 @@ namespace LAMMPS_NS {
|
|||||||
class FixMvvTDPD : public Fix {
|
class FixMvvTDPD : public Fix {
|
||||||
public:
|
public:
|
||||||
FixMvvTDPD(class LAMMPS *, int, char **);
|
FixMvvTDPD(class LAMMPS *, int, char **);
|
||||||
virtual ~FixMvvTDPD() {}
|
int setmask() override;
|
||||||
int setmask();
|
void init() override;
|
||||||
virtual void init();
|
void initial_integrate(int) override;
|
||||||
virtual void initial_integrate(int);
|
void final_integrate() override;
|
||||||
virtual void final_integrate();
|
void reset_dt() override;
|
||||||
virtual void reset_dt();
|
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
double dtv, dtf;
|
double dtv, dtf;
|
||||||
|
|||||||
@ -27,10 +27,9 @@ namespace LAMMPS_NS {
|
|||||||
class FixTDPDSource : public Fix {
|
class FixTDPDSource : public Fix {
|
||||||
public:
|
public:
|
||||||
FixTDPDSource(class LAMMPS *, int, char **);
|
FixTDPDSource(class LAMMPS *, int, char **);
|
||||||
~FixTDPDSource() = default;
|
int setmask() override;
|
||||||
int setmask();
|
void init() override;
|
||||||
void init();
|
void post_force(int) override;
|
||||||
void post_force(int);
|
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
int option;
|
int option;
|
||||||
|
|||||||
@ -27,10 +27,9 @@ namespace LAMMPS_NS {
|
|||||||
class FixDPDenergy : public Fix {
|
class FixDPDenergy : public Fix {
|
||||||
public:
|
public:
|
||||||
FixDPDenergy(class LAMMPS *, int, char **);
|
FixDPDenergy(class LAMMPS *, int, char **);
|
||||||
virtual ~FixDPDenergy() {}
|
int setmask() override;
|
||||||
int setmask();
|
void initial_integrate(int) override;
|
||||||
virtual void initial_integrate(int);
|
void final_integrate() override;
|
||||||
virtual void final_integrate();
|
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
class PairDPDfdtEnergy *pairDPDE;
|
class PairDPDfdtEnergy *pairDPDE;
|
||||||
|
|||||||
@ -27,11 +27,10 @@ namespace LAMMPS_NS {
|
|||||||
class FixEOScv : public Fix {
|
class FixEOScv : public Fix {
|
||||||
public:
|
public:
|
||||||
FixEOScv(class LAMMPS *, int, char **);
|
FixEOScv(class LAMMPS *, int, char **);
|
||||||
virtual ~FixEOScv() {}
|
int setmask() override;
|
||||||
int setmask();
|
void init() override;
|
||||||
virtual void init();
|
void post_integrate() override;
|
||||||
virtual void post_integrate();
|
void end_of_step() override;
|
||||||
virtual void end_of_step();
|
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
double cvEOS;
|
double cvEOS;
|
||||||
|
|||||||
@ -27,11 +27,11 @@ namespace LAMMPS_NS {
|
|||||||
class FixEOStable : public Fix {
|
class FixEOStable : public Fix {
|
||||||
public:
|
public:
|
||||||
FixEOStable(class LAMMPS *, int, char **);
|
FixEOStable(class LAMMPS *, int, char **);
|
||||||
virtual ~FixEOStable();
|
~FixEOStable() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
virtual void init();
|
void init() override;
|
||||||
virtual void post_integrate();
|
void post_integrate() override;
|
||||||
virtual void end_of_step();
|
void end_of_step() override;
|
||||||
void energy_lookup(double, double &);
|
void energy_lookup(double, double &);
|
||||||
void temperature_lookup(double, double &);
|
void temperature_lookup(double, double &);
|
||||||
|
|
||||||
|
|||||||
@ -27,12 +27,12 @@ namespace LAMMPS_NS {
|
|||||||
class FixEOStableRX : public Fix {
|
class FixEOStableRX : public Fix {
|
||||||
public:
|
public:
|
||||||
FixEOStableRX(class LAMMPS *, int, char **);
|
FixEOStableRX(class LAMMPS *, int, char **);
|
||||||
virtual ~FixEOStableRX();
|
~FixEOStableRX() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void setup(int);
|
void setup(int) override;
|
||||||
virtual void init();
|
void init() override;
|
||||||
virtual void post_integrate();
|
void post_integrate() override;
|
||||||
virtual void end_of_step();
|
void end_of_step() override;
|
||||||
void energy_lookup(int, double, double &);
|
void energy_lookup(int, double, double &);
|
||||||
void temperature_lookup(int, double, double &);
|
void temperature_lookup(int, double, double &);
|
||||||
|
|
||||||
@ -69,10 +69,10 @@ class FixEOStableRX : public Fix {
|
|||||||
|
|
||||||
double *dHf, *energyCorr, *tempCorrCoeff, *moleculeCorrCoeff;
|
double *dHf, *energyCorr, *tempCorrCoeff, *moleculeCorrCoeff;
|
||||||
|
|
||||||
int pack_reverse_comm(int, int, double *);
|
int pack_reverse_comm(int, int, double *) override;
|
||||||
void unpack_reverse_comm(int, int *, double *);
|
void unpack_reverse_comm(int, int *, double *) override;
|
||||||
int pack_forward_comm(int, int *, double *, int, int *);
|
int pack_forward_comm(int, int *, double *, int, int *) override;
|
||||||
void unpack_forward_comm(int, int, double *);
|
void unpack_forward_comm(int, int, double *) override;
|
||||||
|
|
||||||
int *eosSpecies;
|
int *eosSpecies;
|
||||||
int ncolumn;
|
int ncolumn;
|
||||||
|
|||||||
@ -30,19 +30,19 @@ enum { ODE_LAMMPS_RK4, ODE_LAMMPS_RKF45 };
|
|||||||
class FixRX : public Fix {
|
class FixRX : public Fix {
|
||||||
public:
|
public:
|
||||||
FixRX(class LAMMPS *, int, char **);
|
FixRX(class LAMMPS *, int, char **);
|
||||||
~FixRX();
|
~FixRX() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void post_constructor();
|
void post_constructor() override;
|
||||||
virtual void init();
|
void init() override;
|
||||||
void init_list(int, class NeighList *);
|
void init_list(int, class NeighList *) override;
|
||||||
virtual void setup_pre_force(int);
|
void setup_pre_force(int) override;
|
||||||
virtual void pre_force(int);
|
void pre_force(int) override;
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
int pack_reverse_comm(int, int, double *);
|
int pack_reverse_comm(int, int, double *) override;
|
||||||
void unpack_reverse_comm(int, int *, double *);
|
void unpack_reverse_comm(int, int *, double *) override;
|
||||||
int pack_forward_comm(int, int *, double *, int, int *);
|
int pack_forward_comm(int, int *, double *, int, int *) override;
|
||||||
void unpack_forward_comm(int, int, double *);
|
void unpack_forward_comm(int, int, double *) override;
|
||||||
|
|
||||||
class NeighList *list;
|
class NeighList *list;
|
||||||
|
|
||||||
|
|||||||
@ -30,14 +30,14 @@ class FixShardlow : public Fix {
|
|||||||
class NeighList *list; // The SSA specific neighbor list
|
class NeighList *list; // The SSA specific neighbor list
|
||||||
|
|
||||||
FixShardlow(class LAMMPS *, int, char **);
|
FixShardlow(class LAMMPS *, int, char **);
|
||||||
~FixShardlow();
|
~FixShardlow() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
virtual void init();
|
void init() override;
|
||||||
virtual void init_list(int, class NeighList *);
|
void init_list(int, class NeighList *) override;
|
||||||
virtual void setup(int);
|
void setup(int) override;
|
||||||
virtual void initial_integrate(int);
|
void initial_integrate(int) override;
|
||||||
|
|
||||||
double memory_usage();
|
double memory_usage() override;
|
||||||
|
|
||||||
#ifdef DEBUG_SSA_PAIR_CT
|
#ifdef DEBUG_SSA_PAIR_CT
|
||||||
int counters[2][3];
|
int counters[2][3];
|
||||||
@ -45,10 +45,10 @@ class FixShardlow : public Fix {
|
|||||||
#endif
|
#endif
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
int pack_reverse_comm(int, int, double *);
|
int pack_reverse_comm(int, int, double *) override;
|
||||||
void unpack_reverse_comm(int, int *, double *);
|
void unpack_reverse_comm(int, int *, double *) override;
|
||||||
int pack_forward_comm(int, int *, double *, int, int *);
|
int pack_forward_comm(int, int *, double *, int, int *) override;
|
||||||
void unpack_forward_comm(int, int, double *);
|
void unpack_forward_comm(int, int, double *) override;
|
||||||
|
|
||||||
class PairDPDfdt *pairDPD;
|
class PairDPDfdt *pairDPD;
|
||||||
class PairDPDfdtEnergy *pairDPDE;
|
class PairDPDfdtEnergy *pairDPDE;
|
||||||
|
|||||||
@ -27,27 +27,27 @@ namespace LAMMPS_NS {
|
|||||||
class FixMesoMove : public Fix {
|
class FixMesoMove : public Fix {
|
||||||
public:
|
public:
|
||||||
FixMesoMove(class LAMMPS *, int, char **);
|
FixMesoMove(class LAMMPS *, int, char **);
|
||||||
~FixMesoMove();
|
~FixMesoMove() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void init();
|
void init() override;
|
||||||
void setup_pre_force(int);
|
void setup_pre_force(int) override;
|
||||||
void initial_integrate(int);
|
void initial_integrate(int) override;
|
||||||
void final_integrate();
|
void final_integrate() override;
|
||||||
|
|
||||||
double memory_usage();
|
double memory_usage() override;
|
||||||
void write_restart(FILE *);
|
void write_restart(FILE *) override;
|
||||||
void restart(char *);
|
void restart(char *) override;
|
||||||
void grow_arrays(int);
|
void grow_arrays(int) override;
|
||||||
void copy_arrays(int, int, int);
|
void copy_arrays(int, int, int) override;
|
||||||
void set_arrays(int);
|
void set_arrays(int) override;
|
||||||
int pack_exchange(int, double *);
|
int pack_exchange(int, double *) override;
|
||||||
int unpack_exchange(int, double *);
|
int unpack_exchange(int, double *) override;
|
||||||
int pack_restart(int, double *);
|
int pack_restart(int, double *) override;
|
||||||
void unpack_restart(int, int);
|
void unpack_restart(int, int) override;
|
||||||
int maxsize_restart();
|
int maxsize_restart() override;
|
||||||
int size_restart(int);
|
int size_restart(int) override;
|
||||||
|
|
||||||
void reset_dt();
|
void reset_dt() override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
char *xvarstr, *yvarstr, *zvarstr, *vxvarstr, *vyvarstr, *vzvarstr;
|
char *xvarstr, *yvarstr, *zvarstr, *vxvarstr, *vyvarstr, *vzvarstr;
|
||||||
|
|||||||
@ -27,13 +27,13 @@ namespace LAMMPS_NS {
|
|||||||
class FixRigidMeso : public FixRigid {
|
class FixRigidMeso : public FixRigid {
|
||||||
public:
|
public:
|
||||||
FixRigidMeso(class LAMMPS *, int, char **);
|
FixRigidMeso(class LAMMPS *, int, char **);
|
||||||
~FixRigidMeso();
|
~FixRigidMeso() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void setup(int);
|
void setup(int) override;
|
||||||
void initial_integrate(int);
|
void initial_integrate(int) override;
|
||||||
void final_integrate();
|
void final_integrate() override;
|
||||||
double compute_scalar() { return 0.0; }
|
double compute_scalar() override { return 0.0; }
|
||||||
double compute_array(int, int);
|
double compute_array(int, int) override;
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
void set_xv();
|
void set_xv();
|
||||||
|
|||||||
@ -36,17 +36,17 @@ class FixDrude : public Fix {
|
|||||||
bool is_reduced;
|
bool is_reduced;
|
||||||
|
|
||||||
FixDrude(class LAMMPS *, int, char **);
|
FixDrude(class LAMMPS *, int, char **);
|
||||||
virtual ~FixDrude();
|
~FixDrude() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void init();
|
void init() override;
|
||||||
|
|
||||||
void grow_arrays(int nmax);
|
void grow_arrays(int nmax) override;
|
||||||
void copy_arrays(int i, int j, int delflag);
|
void copy_arrays(int i, int j, int delflag) override;
|
||||||
void set_arrays(int i);
|
void set_arrays(int i) override;
|
||||||
int pack_exchange(int i, double *buf);
|
int pack_exchange(int i, double *buf) override;
|
||||||
int unpack_exchange(int nlocal, double *buf);
|
int unpack_exchange(int nlocal, double *buf) override;
|
||||||
int pack_border(int n, int *list, double *buf);
|
int pack_border(int n, int *list, double *buf) override;
|
||||||
int unpack_border(int n, int first, double *buf);
|
int unpack_border(int n, int first, double *buf) override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
int rebuildflag;
|
int rebuildflag;
|
||||||
@ -55,7 +55,7 @@ class FixDrude : public Fix {
|
|||||||
void build_drudeid();
|
void build_drudeid();
|
||||||
static void ring_search_drudeid(int size, char *cbuf, void *ptr);
|
static void ring_search_drudeid(int size, char *cbuf, void *ptr);
|
||||||
static void ring_build_partner(int size, char *cbuf, void *ptr);
|
static void ring_build_partner(int size, char *cbuf, void *ptr);
|
||||||
void rebuild_special();
|
void rebuild_special() override;
|
||||||
static void ring_remove_drude(int size, char *cbuf, void *ptr);
|
static void ring_remove_drude(int size, char *cbuf, void *ptr);
|
||||||
static void ring_add_drude(int size, char *cbuf, void *ptr);
|
static void ring_add_drude(int size, char *cbuf, void *ptr);
|
||||||
static void ring_copy_drude(int size, char *cbuf, void *ptr);
|
static void ring_copy_drude(int size, char *cbuf, void *ptr);
|
||||||
|
|||||||
@ -28,16 +28,16 @@ namespace LAMMPS_NS {
|
|||||||
template <bool inverse> class FixDrudeTransform: public Fix {
|
template <bool inverse> class FixDrudeTransform: public Fix {
|
||||||
public:
|
public:
|
||||||
FixDrudeTransform(class LAMMPS *, int, char **);
|
FixDrudeTransform(class LAMMPS *, int, char **);
|
||||||
~FixDrudeTransform();
|
~FixDrudeTransform() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void init();
|
void init() override;
|
||||||
void setup(int vflag);
|
void setup(int vflag) override;
|
||||||
void reduced_to_real();
|
void reduced_to_real();
|
||||||
void real_to_reduced();
|
void real_to_reduced();
|
||||||
void initial_integrate(int vflag);
|
void initial_integrate(int vflag) override;
|
||||||
void final_integrate();
|
void final_integrate() override;
|
||||||
int pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc);
|
int pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) override;
|
||||||
void unpack_forward_comm(int n, int first, double *buf);
|
void unpack_forward_comm(int n, int first, double *buf) override;
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
double *mcoeff;
|
double *mcoeff;
|
||||||
|
|||||||
@ -27,16 +27,16 @@ namespace LAMMPS_NS {
|
|||||||
class FixLangevinDrude : public Fix {
|
class FixLangevinDrude : public Fix {
|
||||||
public:
|
public:
|
||||||
FixLangevinDrude(class LAMMPS *, int, char **);
|
FixLangevinDrude(class LAMMPS *, int, char **);
|
||||||
virtual ~FixLangevinDrude();
|
~FixLangevinDrude() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void init();
|
void init() override;
|
||||||
void setup(int vflag);
|
void setup(int vflag) override;
|
||||||
virtual void post_force(int vflag);
|
void post_force(int vflag) override;
|
||||||
void reset_target(double);
|
void reset_target(double) override;
|
||||||
virtual void *extract(const char *, int &);
|
void *extract(const char *, int &) override;
|
||||||
int pack_reverse_comm(int, int, double *);
|
int pack_reverse_comm(int, int, double *) override;
|
||||||
void unpack_reverse_comm(int, int *, double *);
|
void unpack_reverse_comm(int, int *, double *) override;
|
||||||
int modify_param(int, char **);
|
int modify_param(int, char **) override;
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
double t_start_core, t_period_core, t_target_core;
|
double t_start_core, t_period_core, t_target_core;
|
||||||
|
|||||||
@ -21,25 +21,25 @@ namespace LAMMPS_NS {
|
|||||||
class FixTGNHDrude : public Fix {
|
class FixTGNHDrude : public Fix {
|
||||||
public:
|
public:
|
||||||
FixTGNHDrude(class LAMMPS *, int, char **);
|
FixTGNHDrude(class LAMMPS *, int, char **);
|
||||||
virtual ~FixTGNHDrude();
|
~FixTGNHDrude() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
virtual void init();
|
void init() override;
|
||||||
virtual void setup(int);
|
void setup(int) override;
|
||||||
virtual void initial_integrate(int);
|
void initial_integrate(int) override;
|
||||||
virtual void final_integrate();
|
void final_integrate() override;
|
||||||
void pre_force_respa(int, int, int);
|
void pre_force_respa(int, int, int) override;
|
||||||
void initial_integrate_respa(int, int, int);
|
void initial_integrate_respa(int, int, int) override;
|
||||||
void final_integrate_respa(int, int);
|
void final_integrate_respa(int, int) override;
|
||||||
virtual void pre_exchange();
|
void pre_exchange() override;
|
||||||
double compute_scalar();
|
double compute_scalar() override;
|
||||||
virtual double compute_vector(int);
|
double compute_vector(int) override;
|
||||||
void write_restart(FILE *);
|
void write_restart(FILE *) override;
|
||||||
virtual int pack_restart_data(double *); // pack restart data
|
virtual int pack_restart_data(double *); // pack restart data
|
||||||
virtual void restart(char *);
|
void restart(char *) override;
|
||||||
int modify_param(int, char **);
|
int modify_param(int, char **) override;
|
||||||
void reset_target(double);
|
void reset_target(double) override;
|
||||||
void reset_dt();
|
void reset_dt() override;
|
||||||
double memory_usage();
|
double memory_usage() override;
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
int dimension, which;
|
int dimension, which;
|
||||||
|
|||||||
@ -27,7 +27,6 @@ namespace LAMMPS_NS {
|
|||||||
class FixTGNPTDrude : public FixTGNHDrude {
|
class FixTGNPTDrude : public FixTGNHDrude {
|
||||||
public:
|
public:
|
||||||
FixTGNPTDrude(class LAMMPS *, int, char **);
|
FixTGNPTDrude(class LAMMPS *, int, char **);
|
||||||
~FixTGNPTDrude() {}
|
|
||||||
};
|
};
|
||||||
|
|
||||||
} // namespace LAMMPS_NS
|
} // namespace LAMMPS_NS
|
||||||
|
|||||||
@ -27,7 +27,6 @@ namespace LAMMPS_NS {
|
|||||||
class FixTGNVTDrude : public FixTGNHDrude {
|
class FixTGNVTDrude : public FixTGNHDrude {
|
||||||
public:
|
public:
|
||||||
FixTGNVTDrude(class LAMMPS *, int, char **);
|
FixTGNVTDrude(class LAMMPS *, int, char **);
|
||||||
~FixTGNVTDrude() {}
|
|
||||||
};
|
};
|
||||||
|
|
||||||
} // namespace LAMMPS_NS
|
} // namespace LAMMPS_NS
|
||||||
|
|||||||
@ -27,10 +27,10 @@ namespace LAMMPS_NS {
|
|||||||
class FixLangevinEff : public FixLangevin {
|
class FixLangevinEff : public FixLangevin {
|
||||||
public:
|
public:
|
||||||
FixLangevinEff(class LAMMPS *, int, char **);
|
FixLangevinEff(class LAMMPS *, int, char **);
|
||||||
~FixLangevinEff();
|
~FixLangevinEff() override;
|
||||||
void end_of_step();
|
void end_of_step() override;
|
||||||
double compute_scalar();
|
double compute_scalar() override;
|
||||||
void post_force(int);
|
void post_force(int) override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
double *erforcelangevin;
|
double *erforcelangevin;
|
||||||
|
|||||||
@ -21,12 +21,11 @@ namespace LAMMPS_NS {
|
|||||||
class FixNHEff : public FixNH {
|
class FixNHEff : public FixNH {
|
||||||
public:
|
public:
|
||||||
FixNHEff(class LAMMPS *, int, char **);
|
FixNHEff(class LAMMPS *, int, char **);
|
||||||
virtual ~FixNHEff() {}
|
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
void nve_v();
|
void nve_v() override;
|
||||||
void nve_x();
|
void nve_x() override;
|
||||||
virtual void nh_v_temp();
|
void nh_v_temp() override;
|
||||||
};
|
};
|
||||||
|
|
||||||
} // namespace LAMMPS_NS
|
} // namespace LAMMPS_NS
|
||||||
|
|||||||
@ -27,7 +27,6 @@ namespace LAMMPS_NS {
|
|||||||
class FixNPHEff : public FixNHEff {
|
class FixNPHEff : public FixNHEff {
|
||||||
public:
|
public:
|
||||||
FixNPHEff(class LAMMPS *, int, char **);
|
FixNPHEff(class LAMMPS *, int, char **);
|
||||||
~FixNPHEff() {}
|
|
||||||
};
|
};
|
||||||
|
|
||||||
} // namespace LAMMPS_NS
|
} // namespace LAMMPS_NS
|
||||||
|
|||||||
@ -27,7 +27,6 @@ namespace LAMMPS_NS {
|
|||||||
class FixNPTEff : public FixNHEff {
|
class FixNPTEff : public FixNHEff {
|
||||||
public:
|
public:
|
||||||
FixNPTEff(class LAMMPS *, int, char **);
|
FixNPTEff(class LAMMPS *, int, char **);
|
||||||
~FixNPTEff() {}
|
|
||||||
};
|
};
|
||||||
|
|
||||||
} // namespace LAMMPS_NS
|
} // namespace LAMMPS_NS
|
||||||
|
|||||||
@ -27,13 +27,13 @@ namespace LAMMPS_NS {
|
|||||||
class FixNVEEff : public Fix {
|
class FixNVEEff : public Fix {
|
||||||
public:
|
public:
|
||||||
FixNVEEff(class LAMMPS *, int, char **);
|
FixNVEEff(class LAMMPS *, int, char **);
|
||||||
int setmask();
|
int setmask() override;
|
||||||
virtual void init();
|
void init() override;
|
||||||
virtual void initial_integrate(int);
|
void initial_integrate(int) override;
|
||||||
virtual void final_integrate();
|
void final_integrate() override;
|
||||||
void initial_integrate_respa(int, int, int);
|
void initial_integrate_respa(int, int, int) override;
|
||||||
void final_integrate_respa(int, int);
|
void final_integrate_respa(int, int) override;
|
||||||
void reset_dt();
|
void reset_dt() override;
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
double dtv, dtf;
|
double dtv, dtf;
|
||||||
|
|||||||
@ -27,7 +27,6 @@ namespace LAMMPS_NS {
|
|||||||
class FixNVTEff : public FixNHEff {
|
class FixNVTEff : public FixNHEff {
|
||||||
public:
|
public:
|
||||||
FixNVTEff(class LAMMPS *, int, char **);
|
FixNVTEff(class LAMMPS *, int, char **);
|
||||||
~FixNVTEff() {}
|
|
||||||
};
|
};
|
||||||
|
|
||||||
} // namespace LAMMPS_NS
|
} // namespace LAMMPS_NS
|
||||||
|
|||||||
@ -27,13 +27,12 @@ namespace LAMMPS_NS {
|
|||||||
class FixNVTSllodEff : public FixNHEff {
|
class FixNVTSllodEff : public FixNHEff {
|
||||||
public:
|
public:
|
||||||
FixNVTSllodEff(class LAMMPS *, int, char **);
|
FixNVTSllodEff(class LAMMPS *, int, char **);
|
||||||
~FixNVTSllodEff() {}
|
void init() override;
|
||||||
void init();
|
|
||||||
|
|
||||||
private:
|
private:
|
||||||
int nondeformbias;
|
int nondeformbias;
|
||||||
|
|
||||||
void nh_v_temp();
|
void nh_v_temp() override;
|
||||||
};
|
};
|
||||||
|
|
||||||
} // namespace LAMMPS_NS
|
} // namespace LAMMPS_NS
|
||||||
|
|||||||
@ -27,13 +27,13 @@ namespace LAMMPS_NS {
|
|||||||
class FixTempRescaleEff : public Fix {
|
class FixTempRescaleEff : public Fix {
|
||||||
public:
|
public:
|
||||||
FixTempRescaleEff(class LAMMPS *, int, char **);
|
FixTempRescaleEff(class LAMMPS *, int, char **);
|
||||||
virtual ~FixTempRescaleEff();
|
~FixTempRescaleEff() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void init();
|
void init() override;
|
||||||
virtual void end_of_step();
|
void end_of_step() override;
|
||||||
int modify_param(int, char **);
|
int modify_param(int, char **) override;
|
||||||
void reset_target(double);
|
void reset_target(double) override;
|
||||||
double compute_scalar();
|
double compute_scalar() override;
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
int which;
|
int which;
|
||||||
|
|||||||
@ -27,16 +27,16 @@ namespace LAMMPS_NS {
|
|||||||
class FixAddTorque : public Fix {
|
class FixAddTorque : public Fix {
|
||||||
public:
|
public:
|
||||||
FixAddTorque(class LAMMPS *, int, char **);
|
FixAddTorque(class LAMMPS *, int, char **);
|
||||||
~FixAddTorque();
|
~FixAddTorque() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void init();
|
void init() override;
|
||||||
void setup(int);
|
void setup(int) override;
|
||||||
void min_setup(int);
|
void min_setup(int) override;
|
||||||
void post_force(int);
|
void post_force(int) override;
|
||||||
void post_force_respa(int, int, int);
|
void post_force_respa(int, int, int) override;
|
||||||
void min_post_force(int);
|
void min_post_force(int) override;
|
||||||
double compute_scalar();
|
double compute_scalar() override;
|
||||||
double compute_vector(int);
|
double compute_vector(int) override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
double xvalue, yvalue, zvalue;
|
double xvalue, yvalue, zvalue;
|
||||||
|
|||||||
@ -27,15 +27,15 @@ namespace LAMMPS_NS {
|
|||||||
class FixAveCorrelateLong : public Fix {
|
class FixAveCorrelateLong : public Fix {
|
||||||
public:
|
public:
|
||||||
FixAveCorrelateLong(class LAMMPS *, int, char **);
|
FixAveCorrelateLong(class LAMMPS *, int, char **);
|
||||||
~FixAveCorrelateLong();
|
~FixAveCorrelateLong() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void init();
|
void init() override;
|
||||||
void setup(int);
|
void setup(int) override;
|
||||||
void end_of_step();
|
void end_of_step() override;
|
||||||
|
|
||||||
void write_restart(FILE *);
|
void write_restart(FILE *) override;
|
||||||
void restart(char *);
|
void restart(char *) override;
|
||||||
double memory_usage();
|
double memory_usage() override;
|
||||||
|
|
||||||
double *t; // Time steps for result arrays
|
double *t; // Time steps for result arrays
|
||||||
double **f; // Result arrays
|
double **f; // Result arrays
|
||||||
|
|||||||
@ -27,12 +27,12 @@ namespace LAMMPS_NS {
|
|||||||
class FixController : public Fix {
|
class FixController : public Fix {
|
||||||
public:
|
public:
|
||||||
FixController(class LAMMPS *, int, char **);
|
FixController(class LAMMPS *, int, char **);
|
||||||
~FixController();
|
~FixController() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void init();
|
void init() override;
|
||||||
void end_of_step();
|
void end_of_step() override;
|
||||||
void reset_dt();
|
void reset_dt() override;
|
||||||
double compute_vector(int);
|
double compute_vector(int) override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
double kp, ki, kd, alpha, tau;
|
double kp, ki, kd, alpha, tau;
|
||||||
|
|||||||
@ -27,12 +27,12 @@ namespace LAMMPS_NS {
|
|||||||
class FixDrag : public Fix {
|
class FixDrag : public Fix {
|
||||||
public:
|
public:
|
||||||
FixDrag(class LAMMPS *, int, char **);
|
FixDrag(class LAMMPS *, int, char **);
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void init();
|
void init() override;
|
||||||
void setup(int);
|
void setup(int) override;
|
||||||
void post_force(int);
|
void post_force(int) override;
|
||||||
void post_force_respa(int, int, int);
|
void post_force_respa(int, int, int) override;
|
||||||
double compute_vector(int);
|
double compute_vector(int) override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
double xc, yc, zc;
|
double xc, yc, zc;
|
||||||
|
|||||||
@ -32,12 +32,12 @@ namespace LAMMPS_NS {
|
|||||||
class FixElectronStopping : public Fix {
|
class FixElectronStopping : public Fix {
|
||||||
public:
|
public:
|
||||||
FixElectronStopping(class LAMMPS *, int, char **);
|
FixElectronStopping(class LAMMPS *, int, char **);
|
||||||
~FixElectronStopping();
|
~FixElectronStopping() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void init();
|
void init() override;
|
||||||
void post_force(int);
|
void post_force(int) override;
|
||||||
void init_list(int, class NeighList *);
|
void init_list(int, class NeighList *) override;
|
||||||
double compute_scalar();
|
double compute_scalar() override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
void read_table(const char *);
|
void read_table(const char *);
|
||||||
|
|||||||
@ -32,13 +32,13 @@ namespace LAMMPS_NS {
|
|||||||
class FixElectronStoppingFit : public Fix {
|
class FixElectronStoppingFit : public Fix {
|
||||||
public:
|
public:
|
||||||
FixElectronStoppingFit(class LAMMPS *, int, char **);
|
FixElectronStoppingFit(class LAMMPS *, int, char **);
|
||||||
~FixElectronStoppingFit();
|
~FixElectronStoppingFit() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void init();
|
void init() override;
|
||||||
void setup(int);
|
void setup(int) override;
|
||||||
void post_force(int);
|
void post_force(int) override;
|
||||||
void post_force_respa(int, int, int);
|
void post_force_respa(int, int, int) override;
|
||||||
double compute_scalar();
|
double compute_scalar() override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
double *energy_coh_in, *v_min_sq, *v_max_sq, *drag_fac_in_1, *drag_fac_in_2, *drag_fac_1,
|
double *energy_coh_in, *v_min_sq, *v_max_sq, *drag_fac_in_1, *drag_fac_in_2, *drag_fac_1,
|
||||||
|
|||||||
@ -27,22 +27,22 @@ namespace LAMMPS_NS {
|
|||||||
class FixFFL : public Fix {
|
class FixFFL : public Fix {
|
||||||
public:
|
public:
|
||||||
FixFFL(class LAMMPS *, int, char **);
|
FixFFL(class LAMMPS *, int, char **);
|
||||||
virtual ~FixFFL();
|
~FixFFL() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void init();
|
void init() override;
|
||||||
void setup(int);
|
void setup(int) override;
|
||||||
void ffl_integrate();
|
void ffl_integrate();
|
||||||
void initial_integrate_respa(int vflag, int ilevel, int iloop);
|
void initial_integrate_respa(int vflag, int ilevel, int iloop) override;
|
||||||
void final_integrate_respa(int ilevel, int iloop);
|
void final_integrate_respa(int ilevel, int iloop) override;
|
||||||
void initial_integrate(int vflag);
|
void initial_integrate(int vflag) override;
|
||||||
void final_integrate();
|
void final_integrate() override;
|
||||||
double compute_scalar();
|
double compute_scalar() override;
|
||||||
void reset_target(double);
|
void reset_target(double) override;
|
||||||
virtual void reset_dt();
|
void reset_dt() override;
|
||||||
double memory_usage();
|
double memory_usage() override;
|
||||||
void grow_arrays(int);
|
void grow_arrays(int) override;
|
||||||
|
|
||||||
virtual void *extract(const char *, int &);
|
void *extract(const char *, int &) override;
|
||||||
|
|
||||||
void init_ffl();
|
void init_ffl();
|
||||||
|
|
||||||
|
|||||||
@ -32,31 +32,31 @@ namespace LAMMPS_NS {
|
|||||||
class FixFilterCorotate : public Fix {
|
class FixFilterCorotate : public Fix {
|
||||||
public:
|
public:
|
||||||
FixFilterCorotate(class LAMMPS *, int, char **);
|
FixFilterCorotate(class LAMMPS *, int, char **);
|
||||||
~FixFilterCorotate();
|
~FixFilterCorotate() override;
|
||||||
void setup(int);
|
void setup(int) override;
|
||||||
void setup_pre_neighbor();
|
void setup_pre_neighbor() override;
|
||||||
void pre_neighbor();
|
void pre_neighbor() override;
|
||||||
void setup_pre_force_respa(int, int);
|
void setup_pre_force_respa(int, int) override;
|
||||||
// void setup_post_force_respa(int,int);
|
// void setup_post_force_respa(int,int);
|
||||||
void pre_force_respa(int, int, int);
|
void pre_force_respa(int, int, int) override;
|
||||||
void post_force_respa(int, int, int);
|
void post_force_respa(int, int, int) override;
|
||||||
|
|
||||||
void init();
|
void init() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
|
|
||||||
double compute_array(int, int);
|
double compute_array(int, int) override;
|
||||||
|
|
||||||
int pack_forward_comm(int, int *, double *, int, int *);
|
int pack_forward_comm(int, int *, double *, int, int *) override;
|
||||||
void unpack_forward_comm(int, int, double *);
|
void unpack_forward_comm(int, int, double *) override;
|
||||||
void grow_arrays(int);
|
void grow_arrays(int) override;
|
||||||
double memory_usage();
|
double memory_usage() override;
|
||||||
|
|
||||||
void copy_arrays(int, int, int);
|
void copy_arrays(int, int, int) override;
|
||||||
void set_arrays(int);
|
void set_arrays(int) override;
|
||||||
void update_arrays(int, int);
|
void update_arrays(int, int) override;
|
||||||
|
|
||||||
int pack_exchange(int, double *);
|
int pack_exchange(int, double *) override;
|
||||||
int unpack_exchange(int, double *);
|
int unpack_exchange(int, double *) override;
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
int me, nprocs;
|
int me, nprocs;
|
||||||
|
|||||||
@ -29,13 +29,13 @@ namespace LAMMPS_NS {
|
|||||||
class FixFlowGauss : public Fix {
|
class FixFlowGauss : public Fix {
|
||||||
public:
|
public:
|
||||||
FixFlowGauss(class LAMMPS *, int, char **);
|
FixFlowGauss(class LAMMPS *, int, char **);
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void init();
|
void init() override;
|
||||||
void setup(int);
|
void setup(int) override;
|
||||||
void post_force(int);
|
void post_force(int) override;
|
||||||
void post_force_respa(int, int, int);
|
void post_force_respa(int, int, int) override;
|
||||||
double compute_scalar();
|
double compute_scalar() override;
|
||||||
double compute_vector(int n);
|
double compute_vector(int n) override;
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
int dimension;
|
int dimension;
|
||||||
|
|||||||
@ -27,25 +27,25 @@ namespace LAMMPS_NS {
|
|||||||
class FixGLD : public Fix {
|
class FixGLD : public Fix {
|
||||||
public:
|
public:
|
||||||
FixGLD(class LAMMPS *, int, char **);
|
FixGLD(class LAMMPS *, int, char **);
|
||||||
virtual ~FixGLD();
|
~FixGLD() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
virtual void init();
|
void init() override;
|
||||||
virtual void initial_integrate(int);
|
void initial_integrate(int) override;
|
||||||
virtual void final_integrate();
|
void final_integrate() override;
|
||||||
virtual void initial_integrate_respa(int, int, int);
|
void initial_integrate_respa(int, int, int) override;
|
||||||
virtual void final_integrate_respa(int, int);
|
void final_integrate_respa(int, int) override;
|
||||||
void reset_target(double);
|
void reset_target(double) override;
|
||||||
virtual void reset_dt();
|
void reset_dt() override;
|
||||||
|
|
||||||
double memory_usage();
|
double memory_usage() override;
|
||||||
void grow_arrays(int);
|
void grow_arrays(int) override;
|
||||||
void copy_arrays(int, int, int);
|
void copy_arrays(int, int, int) override;
|
||||||
int pack_exchange(int, double *);
|
int pack_exchange(int, double *) override;
|
||||||
int unpack_exchange(int, double *);
|
int unpack_exchange(int, double *) override;
|
||||||
int pack_restart(int, double *);
|
int pack_restart(int, double *) override;
|
||||||
void unpack_restart(int, int);
|
void unpack_restart(int, int) override;
|
||||||
int size_restart(int);
|
int size_restart(int) override;
|
||||||
int maxsize_restart();
|
int maxsize_restart() override;
|
||||||
void init_s_gld();
|
void init_s_gld();
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
|
|||||||
@ -27,30 +27,30 @@ namespace LAMMPS_NS {
|
|||||||
class FixGLE : public Fix {
|
class FixGLE : public Fix {
|
||||||
public:
|
public:
|
||||||
FixGLE(class LAMMPS *, int, char **);
|
FixGLE(class LAMMPS *, int, char **);
|
||||||
virtual ~FixGLE();
|
~FixGLE() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void init();
|
void init() override;
|
||||||
void setup(int);
|
void setup(int) override;
|
||||||
void gle_integrate();
|
void gle_integrate();
|
||||||
void initial_integrate_respa(int vflag, int ilevel, int iloop);
|
void initial_integrate_respa(int vflag, int ilevel, int iloop) override;
|
||||||
void final_integrate_respa(int ilevel, int iloop);
|
void final_integrate_respa(int ilevel, int iloop) override;
|
||||||
void initial_integrate(int vflag);
|
void initial_integrate(int vflag) override;
|
||||||
void final_integrate();
|
void final_integrate() override;
|
||||||
double compute_scalar();
|
double compute_scalar() override;
|
||||||
void reset_target(double);
|
void reset_target(double) override;
|
||||||
virtual void reset_dt();
|
void reset_dt() override;
|
||||||
|
|
||||||
double memory_usage();
|
double memory_usage() override;
|
||||||
void grow_arrays(int);
|
void grow_arrays(int) override;
|
||||||
void copy_arrays(int, int, int);
|
void copy_arrays(int, int, int) override;
|
||||||
int pack_exchange(int, double *);
|
int pack_exchange(int, double *) override;
|
||||||
int unpack_exchange(int, double *);
|
int unpack_exchange(int, double *) override;
|
||||||
int pack_restart(int, double *);
|
int pack_restart(int, double *) override;
|
||||||
void unpack_restart(int, int);
|
void unpack_restart(int, int) override;
|
||||||
int size_restart(int);
|
int size_restart(int) override;
|
||||||
int maxsize_restart();
|
int maxsize_restart() override;
|
||||||
|
|
||||||
virtual void *extract(const char *, int &);
|
void *extract(const char *, int &) override;
|
||||||
|
|
||||||
void init_gle();
|
void init_gle();
|
||||||
void init_gles();
|
void init_gles();
|
||||||
|
|||||||
@ -27,11 +27,11 @@ namespace LAMMPS_NS {
|
|||||||
class FixMomentumChunk : public Fix {
|
class FixMomentumChunk : public Fix {
|
||||||
public:
|
public:
|
||||||
FixMomentumChunk(class LAMMPS *, int, char **);
|
FixMomentumChunk(class LAMMPS *, int, char **);
|
||||||
virtual ~FixMomentumChunk();
|
~FixMomentumChunk() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void init();
|
void init() override;
|
||||||
void end_of_step();
|
void end_of_step() override;
|
||||||
void post_run();
|
void post_run() override;
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
std::string id_chunk, id_com, id_vcm, id_omega;
|
std::string id_chunk, id_com, id_vcm, id_omega;
|
||||||
|
|||||||
@ -27,27 +27,27 @@ namespace LAMMPS_NS {
|
|||||||
class FixNPTCauchy : public Fix {
|
class FixNPTCauchy : public Fix {
|
||||||
public:
|
public:
|
||||||
FixNPTCauchy(class LAMMPS *, int, char **);
|
FixNPTCauchy(class LAMMPS *, int, char **);
|
||||||
virtual void post_constructor();
|
void post_constructor() override;
|
||||||
virtual ~FixNPTCauchy();
|
~FixNPTCauchy() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
virtual void init();
|
void init() override;
|
||||||
virtual void setup(int);
|
void setup(int) override;
|
||||||
virtual void initial_integrate(int);
|
void initial_integrate(int) override;
|
||||||
virtual void final_integrate();
|
void final_integrate() override;
|
||||||
void initial_integrate_respa(int, int, int);
|
void initial_integrate_respa(int, int, int) override;
|
||||||
void pre_force_respa(int, int, int);
|
void pre_force_respa(int, int, int) override;
|
||||||
void final_integrate_respa(int, int);
|
void final_integrate_respa(int, int) override;
|
||||||
virtual void pre_exchange();
|
void pre_exchange() override;
|
||||||
double compute_scalar();
|
double compute_scalar() override;
|
||||||
virtual double compute_vector(int);
|
double compute_vector(int) override;
|
||||||
void write_restart(FILE *);
|
void write_restart(FILE *) override;
|
||||||
virtual int pack_restart_data(double *); // pack restart data
|
virtual int pack_restart_data(double *); // pack restart data
|
||||||
virtual void restart(char *);
|
void restart(char *) override;
|
||||||
int modify_param(int, char **);
|
int modify_param(int, char **) override;
|
||||||
void reset_target(double);
|
void reset_target(double) override;
|
||||||
void reset_dt();
|
void reset_dt() override;
|
||||||
virtual void *extract(const char *, int &);
|
void *extract(const char *, int &) override;
|
||||||
double memory_usage();
|
double memory_usage() override;
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
int dimension, which;
|
int dimension, which;
|
||||||
|
|||||||
@ -27,15 +27,15 @@ namespace LAMMPS_NS {
|
|||||||
class FixNumDiff : public Fix {
|
class FixNumDiff : public Fix {
|
||||||
public:
|
public:
|
||||||
FixNumDiff(class LAMMPS *, int, char **);
|
FixNumDiff(class LAMMPS *, int, char **);
|
||||||
~FixNumDiff();
|
~FixNumDiff() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void init();
|
void init() override;
|
||||||
void setup(int);
|
void setup(int) override;
|
||||||
void min_setup(int);
|
void min_setup(int) override;
|
||||||
void post_force(int);
|
void post_force(int) override;
|
||||||
void post_force_respa(int, int, int);
|
void post_force_respa(int, int, int) override;
|
||||||
void min_post_force(int);
|
void min_post_force(int) override;
|
||||||
double memory_usage();
|
double memory_usage() override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
double delta;
|
double delta;
|
||||||
|
|||||||
@ -27,14 +27,14 @@ namespace LAMMPS_NS {
|
|||||||
class FixNVK : public Fix {
|
class FixNVK : public Fix {
|
||||||
public:
|
public:
|
||||||
FixNVK(class LAMMPS *, int, char **);
|
FixNVK(class LAMMPS *, int, char **);
|
||||||
virtual ~FixNVK() {}
|
|
||||||
int setmask();
|
int setmask() override;
|
||||||
virtual void init();
|
void init() override;
|
||||||
virtual void initial_integrate(int);
|
void initial_integrate(int) override;
|
||||||
virtual void final_integrate();
|
void final_integrate() override;
|
||||||
virtual void initial_integrate_respa(int, int, int);
|
void initial_integrate_respa(int, int, int) override;
|
||||||
virtual void final_integrate_respa(int, int);
|
void final_integrate_respa(int, int) override;
|
||||||
virtual void reset_dt();
|
void reset_dt() override;
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
double dtv, dtf;
|
double dtv, dtf;
|
||||||
|
|||||||
@ -27,10 +27,10 @@ namespace LAMMPS_NS {
|
|||||||
class FixOneWay : public Fix {
|
class FixOneWay : public Fix {
|
||||||
public:
|
public:
|
||||||
FixOneWay(class LAMMPS *, int, char **);
|
FixOneWay(class LAMMPS *, int, char **);
|
||||||
virtual ~FixOneWay();
|
~FixOneWay() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
virtual void init();
|
void init() override;
|
||||||
virtual void end_of_step();
|
void end_of_step() override;
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
int direction;
|
int direction;
|
||||||
|
|||||||
@ -27,25 +27,25 @@ namespace LAMMPS_NS {
|
|||||||
class FixPAFI : public Fix {
|
class FixPAFI : public Fix {
|
||||||
public:
|
public:
|
||||||
FixPAFI(class LAMMPS *, int, char **);
|
FixPAFI(class LAMMPS *, int, char **);
|
||||||
virtual ~FixPAFI();
|
~FixPAFI() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
virtual void init();
|
void init() override;
|
||||||
|
|
||||||
void setup(int);
|
void setup(int) override;
|
||||||
void min_setup(int);
|
void min_setup(int) override;
|
||||||
virtual void post_force(int);
|
void post_force(int) override;
|
||||||
|
|
||||||
void post_force_respa(int, int, int);
|
void post_force_respa(int, int, int) override;
|
||||||
void min_post_force(int);
|
void min_post_force(int) override;
|
||||||
double compute_vector(int);
|
double compute_vector(int) override;
|
||||||
// nve
|
// nve
|
||||||
virtual void initial_integrate(int);
|
void initial_integrate(int) override;
|
||||||
virtual void final_integrate();
|
void final_integrate() override;
|
||||||
virtual void initial_integrate_respa(int, int, int);
|
void initial_integrate_respa(int, int, int) override;
|
||||||
virtual void final_integrate_respa(int, int);
|
void final_integrate_respa(int, int) override;
|
||||||
virtual void reset_dt();
|
void reset_dt() override;
|
||||||
|
|
||||||
double memory_usage();
|
double memory_usage() override;
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
int varflag, icompute;
|
int varflag, icompute;
|
||||||
|
|||||||
@ -27,32 +27,31 @@ class FixRhok : public Fix {
|
|||||||
// Constructor: all the parameters to this fix specified in
|
// Constructor: all the parameters to this fix specified in
|
||||||
// the LAMMPS input get passed in
|
// the LAMMPS input get passed in
|
||||||
FixRhok(LAMMPS *inLMP, int inArgc, char **inArgv);
|
FixRhok(LAMMPS *inLMP, int inArgc, char **inArgv);
|
||||||
virtual ~FixRhok(){};
|
|
||||||
|
|
||||||
// Methods that this fix implements
|
// Methods that this fix implements
|
||||||
// --------------------------------
|
// --------------------------------
|
||||||
|
|
||||||
// Tells LAMMPS where this fix should act
|
// Tells LAMMPS where this fix should act
|
||||||
int setmask();
|
int setmask() override;
|
||||||
|
|
||||||
// Initializes the fix at the beginning of a run
|
// Initializes the fix at the beginning of a run
|
||||||
void init();
|
void init() override;
|
||||||
|
|
||||||
// Initial application of the fix to a system (when doing MD / minimization)
|
// Initial application of the fix to a system (when doing MD / minimization)
|
||||||
void setup(int inVFlag);
|
void setup(int inVFlag) override;
|
||||||
void min_setup(int inVFlag);
|
void min_setup(int inVFlag) override;
|
||||||
|
|
||||||
// Modify the forces calculated in the main force loop, either when
|
// Modify the forces calculated in the main force loop, either when
|
||||||
// doing usual MD, RESPA MD or minimization
|
// doing usual MD, RESPA MD or minimization
|
||||||
void post_force(int inVFlag);
|
void post_force(int inVFlag) override;
|
||||||
void post_force_respa(int inVFlag, int inILevel, int inILoop);
|
void post_force_respa(int inVFlag, int inILevel, int inILoop) override;
|
||||||
void min_post_force(int inVFlag);
|
void min_post_force(int inVFlag) override;
|
||||||
|
|
||||||
// Compute the change in the potential energy induced by this fix
|
// Compute the change in the potential energy induced by this fix
|
||||||
double compute_scalar();
|
double compute_scalar() override;
|
||||||
|
|
||||||
// Compute the ith component of the vector associated with this fix
|
// Compute the ith component of the vector associated with this fix
|
||||||
double compute_vector(int inI);
|
double compute_vector(int inI) override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
// RESPA boilerplate
|
// RESPA boilerplate
|
||||||
|
|||||||
@ -27,15 +27,15 @@ namespace LAMMPS_NS {
|
|||||||
class FixSMD : public Fix {
|
class FixSMD : public Fix {
|
||||||
public:
|
public:
|
||||||
FixSMD(class LAMMPS *, int, char **);
|
FixSMD(class LAMMPS *, int, char **);
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void init();
|
void init() override;
|
||||||
void setup(int);
|
void setup(int) override;
|
||||||
void post_force(int);
|
void post_force(int) override;
|
||||||
void post_force_respa(int, int, int);
|
void post_force_respa(int, int, int) override;
|
||||||
double compute_vector(int);
|
double compute_vector(int) override;
|
||||||
|
|
||||||
void write_restart(FILE *);
|
void write_restart(FILE *) override;
|
||||||
void restart(char *);
|
void restart(char *) override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
double xc, yc, zc, xn, yn, zn, r0;
|
double xc, yc, zc, xn, yn, zn, r0;
|
||||||
|
|||||||
@ -27,14 +27,14 @@ namespace LAMMPS_NS {
|
|||||||
class FixSpringRG : public Fix {
|
class FixSpringRG : public Fix {
|
||||||
public:
|
public:
|
||||||
FixSpringRG(class LAMMPS *, int, char **);
|
FixSpringRG(class LAMMPS *, int, char **);
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void init();
|
void init() override;
|
||||||
void setup(int);
|
void setup(int) override;
|
||||||
void post_force(int);
|
void post_force(int) override;
|
||||||
void post_force_respa(int, int, int);
|
void post_force_respa(int, int, int) override;
|
||||||
void write_restart(FILE *);
|
void write_restart(FILE *) override;
|
||||||
void restart(char *);
|
void restart(char *) override;
|
||||||
double compute_scalar();
|
double compute_scalar() override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
int ilevel_respa, rg0_flag;
|
int ilevel_respa, rg0_flag;
|
||||||
|
|||||||
@ -27,16 +27,16 @@ namespace LAMMPS_NS {
|
|||||||
class FixTempCSLD : public Fix {
|
class FixTempCSLD : public Fix {
|
||||||
public:
|
public:
|
||||||
FixTempCSLD(class LAMMPS *, int, char **);
|
FixTempCSLD(class LAMMPS *, int, char **);
|
||||||
~FixTempCSLD();
|
~FixTempCSLD() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void init();
|
void init() override;
|
||||||
void end_of_step();
|
void end_of_step() override;
|
||||||
int modify_param(int, char **);
|
int modify_param(int, char **) override;
|
||||||
void reset_target(double);
|
void reset_target(double) override;
|
||||||
virtual double compute_scalar();
|
double compute_scalar() override;
|
||||||
void write_restart(FILE *);
|
void write_restart(FILE *) override;
|
||||||
void restart(char *buf);
|
void restart(char *buf) override;
|
||||||
virtual void *extract(const char *, int &);
|
void *extract(const char *, int &) override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
double t_start, t_stop, t_period, t_target;
|
double t_start, t_stop, t_period, t_target;
|
||||||
|
|||||||
@ -27,16 +27,16 @@ namespace LAMMPS_NS {
|
|||||||
class FixTempCSVR : public Fix {
|
class FixTempCSVR : public Fix {
|
||||||
public:
|
public:
|
||||||
FixTempCSVR(class LAMMPS *, int, char **);
|
FixTempCSVR(class LAMMPS *, int, char **);
|
||||||
~FixTempCSVR();
|
~FixTempCSVR() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void init();
|
void init() override;
|
||||||
void end_of_step();
|
void end_of_step() override;
|
||||||
int modify_param(int, char **);
|
int modify_param(int, char **) override;
|
||||||
void reset_target(double);
|
void reset_target(double) override;
|
||||||
virtual double compute_scalar();
|
double compute_scalar() override;
|
||||||
void write_restart(FILE *);
|
void write_restart(FILE *) override;
|
||||||
void restart(char *buf);
|
void restart(char *buf) override;
|
||||||
virtual void *extract(const char *, int &);
|
void *extract(const char *, int &) override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
double t_start, t_stop, t_period, t_target;
|
double t_start, t_stop, t_period, t_target;
|
||||||
|
|||||||
@ -34,27 +34,27 @@ namespace LAMMPS_NS {
|
|||||||
class FixTISpring : public Fix {
|
class FixTISpring : public Fix {
|
||||||
public:
|
public:
|
||||||
FixTISpring(class LAMMPS *, int, char **);
|
FixTISpring(class LAMMPS *, int, char **);
|
||||||
~FixTISpring();
|
~FixTISpring() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void init();
|
void init() override;
|
||||||
void setup(int);
|
void setup(int) override;
|
||||||
void min_setup(int);
|
void min_setup(int) override;
|
||||||
void post_force(int);
|
void post_force(int) override;
|
||||||
void post_force_respa(int, int, int);
|
void post_force_respa(int, int, int) override;
|
||||||
void min_post_force(int);
|
void min_post_force(int) override;
|
||||||
void initial_integrate(int);
|
void initial_integrate(int) override;
|
||||||
double compute_scalar();
|
double compute_scalar() override;
|
||||||
double compute_vector(int);
|
double compute_vector(int) override;
|
||||||
|
|
||||||
double memory_usage();
|
double memory_usage() override;
|
||||||
void grow_arrays(int);
|
void grow_arrays(int) override;
|
||||||
void copy_arrays(int, int, int);
|
void copy_arrays(int, int, int) override;
|
||||||
int pack_exchange(int, double *);
|
int pack_exchange(int, double *) override;
|
||||||
int unpack_exchange(int, double *);
|
int unpack_exchange(int, double *) override;
|
||||||
int pack_restart(int, double *);
|
int pack_restart(int, double *) override;
|
||||||
void unpack_restart(int, int);
|
void unpack_restart(int, int) override;
|
||||||
int size_restart(int);
|
int size_restart(int) override;
|
||||||
int maxsize_restart();
|
int maxsize_restart() override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
double switch_func(double); // Switching function.
|
double switch_func(double); // Switching function.
|
||||||
|
|||||||
@ -27,18 +27,18 @@ namespace LAMMPS_NS {
|
|||||||
class FixTMD : public Fix {
|
class FixTMD : public Fix {
|
||||||
public:
|
public:
|
||||||
FixTMD(class LAMMPS *, int, char **);
|
FixTMD(class LAMMPS *, int, char **);
|
||||||
~FixTMD();
|
~FixTMD() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void init();
|
void init() override;
|
||||||
void initial_integrate(int);
|
void initial_integrate(int) override;
|
||||||
void initial_integrate_respa(int, int, int);
|
void initial_integrate_respa(int, int, int) override;
|
||||||
|
|
||||||
double memory_usage();
|
double memory_usage() override;
|
||||||
void grow_arrays(int);
|
void grow_arrays(int) override;
|
||||||
void copy_arrays(int, int, int);
|
void copy_arrays(int, int, int) override;
|
||||||
int pack_exchange(int, double *);
|
int pack_exchange(int, double *) override;
|
||||||
int unpack_exchange(int, double *);
|
int unpack_exchange(int, double *) override;
|
||||||
void reset_dt();
|
void reset_dt() override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
int me;
|
int me;
|
||||||
|
|||||||
@ -28,26 +28,26 @@ namespace LAMMPS_NS {
|
|||||||
class FixTTM : public Fix {
|
class FixTTM : public Fix {
|
||||||
public:
|
public:
|
||||||
FixTTM(class LAMMPS *, int, char **);
|
FixTTM(class LAMMPS *, int, char **);
|
||||||
virtual ~FixTTM();
|
~FixTTM() override;
|
||||||
virtual void post_constructor();
|
void post_constructor() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
virtual void init();
|
void init() override;
|
||||||
void setup(int);
|
void setup(int) override;
|
||||||
void post_force_setup(int);
|
void post_force_setup(int);
|
||||||
virtual void post_force(int);
|
void post_force(int) override;
|
||||||
void post_force_respa_setup(int, int, int);
|
void post_force_respa_setup(int, int, int);
|
||||||
void post_force_respa(int, int, int);
|
void post_force_respa(int, int, int) override;
|
||||||
virtual void end_of_step();
|
void end_of_step() override;
|
||||||
void reset_dt();
|
void reset_dt() override;
|
||||||
void grow_arrays(int);
|
void grow_arrays(int) override;
|
||||||
virtual void write_restart(FILE *);
|
void write_restart(FILE *) override;
|
||||||
virtual void restart(char *);
|
void restart(char *) override;
|
||||||
int pack_restart(int, double *);
|
int pack_restart(int, double *) override;
|
||||||
void unpack_restart(int, int);
|
void unpack_restart(int, int) override;
|
||||||
int size_restart(int);
|
int size_restart(int) override;
|
||||||
int maxsize_restart();
|
int maxsize_restart() override;
|
||||||
virtual double compute_vector(int);
|
double compute_vector(int) override;
|
||||||
virtual double memory_usage();
|
double memory_usage() override;
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
int nlevels_respa;
|
int nlevels_respa;
|
||||||
|
|||||||
@ -27,25 +27,25 @@ namespace LAMMPS_NS {
|
|||||||
class FixTTMGrid : public FixTTM {
|
class FixTTMGrid : public FixTTM {
|
||||||
public:
|
public:
|
||||||
FixTTMGrid(class LAMMPS *, int, char **);
|
FixTTMGrid(class LAMMPS *, int, char **);
|
||||||
~FixTTMGrid();
|
~FixTTMGrid() override;
|
||||||
void post_constructor();
|
void post_constructor() override;
|
||||||
void init();
|
void init() override;
|
||||||
void post_force(int);
|
void post_force(int) override;
|
||||||
void end_of_step();
|
void end_of_step() override;
|
||||||
|
|
||||||
// grid communication
|
// grid communication
|
||||||
|
|
||||||
void pack_forward_grid(int, void *, int, int *);
|
void pack_forward_grid(int, void *, int, int *) override;
|
||||||
void unpack_forward_grid(int, void *, int, int *);
|
void unpack_forward_grid(int, void *, int, int *) override;
|
||||||
void pack_reverse_grid(int, void *, int, int *);
|
void pack_reverse_grid(int, void *, int, int *) override;
|
||||||
void unpack_reverse_grid(int, void *, int, int *);
|
void unpack_reverse_grid(int, void *, int, int *) override;
|
||||||
void pack_gather_grid(int, void *);
|
void pack_gather_grid(int, void *) override;
|
||||||
void unpack_gather_grid(int, void *, void *, int, int, int, int, int, int);
|
void unpack_gather_grid(int, void *, void *, int, int, int, int, int, int) override;
|
||||||
|
|
||||||
void write_restart(FILE *);
|
void write_restart(FILE *) override;
|
||||||
void restart(char *);
|
void restart(char *) override;
|
||||||
double compute_vector(int);
|
double compute_vector(int) override;
|
||||||
double memory_usage();
|
double memory_usage() override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
int ngridmine,ngridout;
|
int ngridmine,ngridout;
|
||||||
@ -59,10 +59,10 @@ class FixTTMGrid : public FixTTM {
|
|||||||
int ngc_buf1,ngc_buf2;
|
int ngc_buf1,ngc_buf2;
|
||||||
double *gc_buf1,*gc_buf2;
|
double *gc_buf1,*gc_buf2;
|
||||||
|
|
||||||
void allocate_grid();
|
void allocate_grid() override;
|
||||||
void deallocate_grid();
|
void deallocate_grid() override;
|
||||||
void read_electron_temperatures(const std::string &);
|
void read_electron_temperatures(const std::string &) override;
|
||||||
void write_electron_temperatures(const std::string &);
|
void write_electron_temperatures(const std::string &) override;
|
||||||
};
|
};
|
||||||
|
|
||||||
} // namespace LAMMPS_NS
|
} // namespace LAMMPS_NS
|
||||||
|
|||||||
@ -33,25 +33,25 @@ struct el_heat_capacity_thermal_conductivity {
|
|||||||
class FixTTMMod : public Fix {
|
class FixTTMMod : public Fix {
|
||||||
public:
|
public:
|
||||||
FixTTMMod(class LAMMPS *, int, char **);
|
FixTTMMod(class LAMMPS *, int, char **);
|
||||||
~FixTTMMod();
|
~FixTTMMod() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void init();
|
void init() override;
|
||||||
void setup(int);
|
void setup(int) override;
|
||||||
void post_force(int);
|
void post_force(int) override;
|
||||||
void post_force_respa(int, int, int);
|
void post_force_respa(int, int, int) override;
|
||||||
void post_force_setup(int);
|
void post_force_setup(int);
|
||||||
void post_force_respa_setup(int, int, int);
|
void post_force_respa_setup(int, int, int);
|
||||||
void end_of_step();
|
void end_of_step() override;
|
||||||
void reset_dt();
|
void reset_dt() override;
|
||||||
void write_restart(FILE *);
|
void write_restart(FILE *) override;
|
||||||
void restart(char *);
|
void restart(char *) override;
|
||||||
int pack_restart(int, double *);
|
int pack_restart(int, double *) override;
|
||||||
void unpack_restart(int, int);
|
void unpack_restart(int, int) override;
|
||||||
int size_restart(int);
|
int size_restart(int) override;
|
||||||
int maxsize_restart();
|
int maxsize_restart() override;
|
||||||
double memory_usage();
|
double memory_usage() override;
|
||||||
void grow_arrays(int);
|
void grow_arrays(int) override;
|
||||||
double compute_vector(int);
|
double compute_vector(int) override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
int nlevels_respa;
|
int nlevels_respa;
|
||||||
|
|||||||
@ -27,11 +27,11 @@ namespace LAMMPS_NS {
|
|||||||
class FixViscosity : public Fix {
|
class FixViscosity : public Fix {
|
||||||
public:
|
public:
|
||||||
FixViscosity(class LAMMPS *, int, char **);
|
FixViscosity(class LAMMPS *, int, char **);
|
||||||
~FixViscosity();
|
~FixViscosity() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void init();
|
void init() override;
|
||||||
void end_of_step();
|
void end_of_step() override;
|
||||||
double compute_scalar();
|
double compute_scalar() override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
int me;
|
int me;
|
||||||
|
|||||||
@ -27,9 +27,9 @@ namespace LAMMPS_NS {
|
|||||||
class FixWallEES : public FixWall {
|
class FixWallEES : public FixWall {
|
||||||
public:
|
public:
|
||||||
FixWallEES(class LAMMPS *, int, char **);
|
FixWallEES(class LAMMPS *, int, char **);
|
||||||
void precompute(int);
|
void precompute(int) override;
|
||||||
void init();
|
void init() override;
|
||||||
void wall_particle(int, int, double);
|
void wall_particle(int, int, double) override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
double coeff1[6], coeff2[6], coeff3[6], coeff4[6], coeff5[6], coeff6[6];
|
double coeff1[6], coeff2[6], coeff3[6], coeff4[6], coeff5[6], coeff6[6];
|
||||||
|
|||||||
@ -27,7 +27,7 @@ namespace LAMMPS_NS {
|
|||||||
class FixWallReflectStochastic : public FixWallReflect {
|
class FixWallReflectStochastic : public FixWallReflect {
|
||||||
public:
|
public:
|
||||||
FixWallReflectStochastic(class LAMMPS *, int, char **);
|
FixWallReflectStochastic(class LAMMPS *, int, char **);
|
||||||
virtual ~FixWallReflectStochastic();
|
~FixWallReflectStochastic() override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
int seedfix;
|
int seedfix;
|
||||||
@ -36,7 +36,7 @@ class FixWallReflectStochastic : public FixWallReflect {
|
|||||||
|
|
||||||
class RanMars *random;
|
class RanMars *random;
|
||||||
|
|
||||||
void wall_particle(int m, int which, double coord);
|
void wall_particle(int m, int which, double coord) override;
|
||||||
};
|
};
|
||||||
|
|
||||||
} // namespace LAMMPS_NS
|
} // namespace LAMMPS_NS
|
||||||
|
|||||||
@ -27,16 +27,16 @@ namespace LAMMPS_NS {
|
|||||||
class FixWallRegionEES : public Fix {
|
class FixWallRegionEES : public Fix {
|
||||||
public:
|
public:
|
||||||
FixWallRegionEES(class LAMMPS *, int, char **);
|
FixWallRegionEES(class LAMMPS *, int, char **);
|
||||||
~FixWallRegionEES();
|
~FixWallRegionEES() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void init();
|
void init() override;
|
||||||
void setup(int);
|
void setup(int) override;
|
||||||
void min_setup(int);
|
void min_setup(int) override;
|
||||||
void post_force(int);
|
void post_force(int) override;
|
||||||
void post_force_respa(int, int, int);
|
void post_force_respa(int, int, int) override;
|
||||||
void min_post_force(int);
|
void min_post_force(int) override;
|
||||||
double compute_scalar();
|
double compute_scalar() override;
|
||||||
double compute_vector(int);
|
double compute_vector(int) override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
class AtomVecEllipsoid *avec;
|
class AtomVecEllipsoid *avec;
|
||||||
|
|||||||
@ -30,16 +30,16 @@ class FixAdaptFEP : public Fix {
|
|||||||
int chgflag;
|
int chgflag;
|
||||||
|
|
||||||
FixAdaptFEP(class LAMMPS *, int, char **);
|
FixAdaptFEP(class LAMMPS *, int, char **);
|
||||||
~FixAdaptFEP();
|
~FixAdaptFEP() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void post_constructor();
|
void post_constructor() override;
|
||||||
void init();
|
void init() override;
|
||||||
void setup_pre_force(int);
|
void setup_pre_force(int) override;
|
||||||
void pre_force(int);
|
void pre_force(int) override;
|
||||||
void post_run();
|
void post_run() override;
|
||||||
void setup_pre_force_respa(int, int);
|
void setup_pre_force_respa(int, int) override;
|
||||||
void pre_force_respa(int, int, int);
|
void pre_force_respa(int, int, int) override;
|
||||||
void set_arrays(int);
|
void set_arrays(int) override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
int nadapt, resetflag, scaleflag, afterflag;
|
int nadapt, resetflag, scaleflag, afterflag;
|
||||||
|
|||||||
@ -27,15 +27,15 @@ namespace LAMMPS_NS {
|
|||||||
class FixGPU : public Fix {
|
class FixGPU : public Fix {
|
||||||
public:
|
public:
|
||||||
FixGPU(class LAMMPS *, int, char **);
|
FixGPU(class LAMMPS *, int, char **);
|
||||||
~FixGPU();
|
~FixGPU() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void init();
|
void init() override;
|
||||||
void setup(int);
|
void setup(int) override;
|
||||||
void min_setup(int);
|
void min_setup(int) override;
|
||||||
void post_force(int);
|
void post_force(int) override;
|
||||||
void min_post_force(int);
|
void min_post_force(int) override;
|
||||||
void post_force_respa(int, int, int);
|
void post_force_respa(int, int, int) override;
|
||||||
double memory_usage();
|
double memory_usage() override;
|
||||||
|
|
||||||
double binsize(const double subx, const double suby, const double subz, const int nlocal,
|
double binsize(const double subx, const double suby, const double subz, const int nlocal,
|
||||||
const double cut);
|
const double cut);
|
||||||
|
|||||||
@ -25,21 +25,21 @@ namespace LAMMPS_NS {
|
|||||||
class FixNHGPU : public FixNH {
|
class FixNHGPU : public FixNH {
|
||||||
public:
|
public:
|
||||||
FixNHGPU(class LAMMPS *, int, char **);
|
FixNHGPU(class LAMMPS *, int, char **);
|
||||||
virtual ~FixNHGPU();
|
~FixNHGPU() override;
|
||||||
virtual void setup(int vflag);
|
void setup(int vflag) override;
|
||||||
void reset_dt();
|
void reset_dt() override;
|
||||||
virtual void final_integrate();
|
void final_integrate() override;
|
||||||
virtual double memory_usage();
|
double memory_usage() override;
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
double *_dtfm;
|
double *_dtfm;
|
||||||
int _nlocal3, _nlocal_max, _respa_on;
|
int _nlocal3, _nlocal_max, _respa_on;
|
||||||
|
|
||||||
virtual void remap();
|
void remap() override;
|
||||||
virtual void nve_x();
|
void nve_x() override;
|
||||||
virtual void nve_v();
|
void nve_v() override;
|
||||||
virtual void nh_v_press();
|
void nh_v_press() override;
|
||||||
virtual void nh_v_temp();
|
void nh_v_temp() override;
|
||||||
};
|
};
|
||||||
|
|
||||||
} // namespace LAMMPS_NS
|
} // namespace LAMMPS_NS
|
||||||
|
|||||||
@ -31,7 +31,6 @@ namespace LAMMPS_NS {
|
|||||||
class FixNPTGPU : public FixNHGPU {
|
class FixNPTGPU : public FixNHGPU {
|
||||||
public:
|
public:
|
||||||
FixNPTGPU(class LAMMPS *, int, char **);
|
FixNPTGPU(class LAMMPS *, int, char **);
|
||||||
~FixNPTGPU() {}
|
|
||||||
};
|
};
|
||||||
|
|
||||||
} // namespace LAMMPS_NS
|
} // namespace LAMMPS_NS
|
||||||
|
|||||||
@ -31,12 +31,12 @@ namespace LAMMPS_NS {
|
|||||||
class FixNVEAsphereGPU : public FixNVE {
|
class FixNVEAsphereGPU : public FixNVE {
|
||||||
public:
|
public:
|
||||||
FixNVEAsphereGPU(class LAMMPS *, int, char **);
|
FixNVEAsphereGPU(class LAMMPS *, int, char **);
|
||||||
void init();
|
void init() override;
|
||||||
void setup(int vflag);
|
void setup(int vflag) override;
|
||||||
void initial_integrate(int);
|
void initial_integrate(int) override;
|
||||||
void final_integrate();
|
void final_integrate() override;
|
||||||
void reset_dt();
|
void reset_dt() override;
|
||||||
virtual double memory_usage();
|
double memory_usage() override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
double reset_dt_omp(const int, const int, const int);
|
double reset_dt_omp(const int, const int, const int);
|
||||||
|
|||||||
@ -31,12 +31,12 @@ namespace LAMMPS_NS {
|
|||||||
class FixNVEGPU : public FixNVE {
|
class FixNVEGPU : public FixNVE {
|
||||||
public:
|
public:
|
||||||
FixNVEGPU(class LAMMPS *, int, char **);
|
FixNVEGPU(class LAMMPS *, int, char **);
|
||||||
virtual ~FixNVEGPU();
|
~FixNVEGPU() override;
|
||||||
virtual void setup(int);
|
void setup(int) override;
|
||||||
virtual void initial_integrate(int);
|
void initial_integrate(int) override;
|
||||||
virtual void final_integrate();
|
void final_integrate() override;
|
||||||
virtual void reset_dt();
|
void reset_dt() override;
|
||||||
virtual double memory_usage();
|
double memory_usage() override;
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
void reset_dt_omp(const int, const int, const int);
|
void reset_dt_omp(const int, const int, const int);
|
||||||
|
|||||||
@ -31,7 +31,6 @@ namespace LAMMPS_NS {
|
|||||||
class FixNVTGPU : public FixNHGPU {
|
class FixNVTGPU : public FixNHGPU {
|
||||||
public:
|
public:
|
||||||
FixNVTGPU(class LAMMPS *, int, char **);
|
FixNVTGPU(class LAMMPS *, int, char **);
|
||||||
~FixNVTGPU() {}
|
|
||||||
};
|
};
|
||||||
|
|
||||||
} // namespace LAMMPS_NS
|
} // namespace LAMMPS_NS
|
||||||
|
|||||||
@ -27,12 +27,12 @@ namespace LAMMPS_NS {
|
|||||||
class FixFreeze : public Fix {
|
class FixFreeze : public Fix {
|
||||||
public:
|
public:
|
||||||
FixFreeze(class LAMMPS *, int, char **);
|
FixFreeze(class LAMMPS *, int, char **);
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void init();
|
void init() override;
|
||||||
void setup(int);
|
void setup(int) override;
|
||||||
virtual void post_force(int);
|
void post_force(int) override;
|
||||||
void post_force_respa(int, int, int);
|
void post_force_respa(int, int, int) override;
|
||||||
double compute_vector(int);
|
double compute_vector(int) override;
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
int force_flag;
|
int force_flag;
|
||||||
|
|||||||
@ -27,13 +27,13 @@ namespace LAMMPS_NS {
|
|||||||
class FixPour : public Fix {
|
class FixPour : public Fix {
|
||||||
public:
|
public:
|
||||||
FixPour(class LAMMPS *, int, char **);
|
FixPour(class LAMMPS *, int, char **);
|
||||||
~FixPour();
|
~FixPour() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
void init();
|
void init() override;
|
||||||
void setup_pre_exchange();
|
void setup_pre_exchange() override;
|
||||||
void pre_exchange();
|
void pre_exchange() override;
|
||||||
void reset_dt();
|
void reset_dt() override;
|
||||||
void *extract(const char *, int &);
|
void *extract(const char *, int &) override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
int ninsert, ntype, seed;
|
int ninsert, ntype, seed;
|
||||||
|
|||||||
@ -30,24 +30,24 @@ class FixWallGran : public Fix {
|
|||||||
enum { NORMAL_NONE, NORMAL_HOOKE, NORMAL_HERTZ, HERTZ_MATERIAL, DMT, JKR };
|
enum { NORMAL_NONE, NORMAL_HOOKE, NORMAL_HERTZ, HERTZ_MATERIAL, DMT, JKR };
|
||||||
|
|
||||||
FixWallGran(class LAMMPS *, int, char **);
|
FixWallGran(class LAMMPS *, int, char **);
|
||||||
virtual ~FixWallGran();
|
~FixWallGran() override;
|
||||||
int setmask();
|
int setmask() override;
|
||||||
virtual void init();
|
void init() override;
|
||||||
void setup(int);
|
void setup(int) override;
|
||||||
virtual void post_force(int);
|
void post_force(int) override;
|
||||||
virtual void post_force_respa(int, int, int);
|
void post_force_respa(int, int, int) override;
|
||||||
|
|
||||||
virtual double memory_usage();
|
double memory_usage() override;
|
||||||
virtual void grow_arrays(int);
|
void grow_arrays(int) override;
|
||||||
virtual void copy_arrays(int, int, int);
|
void copy_arrays(int, int, int) override;
|
||||||
virtual void set_arrays(int);
|
void set_arrays(int) override;
|
||||||
virtual int pack_exchange(int, double *);
|
int pack_exchange(int, double *) override;
|
||||||
virtual int unpack_exchange(int, double *);
|
int unpack_exchange(int, double *) override;
|
||||||
virtual int pack_restart(int, double *);
|
int pack_restart(int, double *) override;
|
||||||
virtual void unpack_restart(int, int);
|
void unpack_restart(int, int) override;
|
||||||
virtual int size_restart(int);
|
int size_restart(int) override;
|
||||||
virtual int maxsize_restart();
|
int maxsize_restart() override;
|
||||||
void reset_dt();
|
void reset_dt() override;
|
||||||
|
|
||||||
void hooke(double, double, double, double, double *, double *, double *, double *, double *,
|
void hooke(double, double, double, double, double *, double *, double *, double *, double *,
|
||||||
double, double, double *);
|
double, double, double *);
|
||||||
|
|||||||
@ -27,22 +27,22 @@ namespace LAMMPS_NS {
|
|||||||
class FixWallGranRegion : public FixWallGran {
|
class FixWallGranRegion : public FixWallGran {
|
||||||
public:
|
public:
|
||||||
FixWallGranRegion(class LAMMPS *, int, char **);
|
FixWallGranRegion(class LAMMPS *, int, char **);
|
||||||
~FixWallGranRegion();
|
~FixWallGranRegion() override;
|
||||||
void post_force(int);
|
void post_force(int) override;
|
||||||
void write_restart(FILE *);
|
void write_restart(FILE *) override;
|
||||||
void restart(char *);
|
void restart(char *) override;
|
||||||
void init();
|
void init() override;
|
||||||
|
|
||||||
double memory_usage();
|
double memory_usage() override;
|
||||||
void grow_arrays(int);
|
void grow_arrays(int) override;
|
||||||
void copy_arrays(int, int, int);
|
void copy_arrays(int, int, int) override;
|
||||||
void set_arrays(int);
|
void set_arrays(int) override;
|
||||||
int pack_exchange(int, double *);
|
int pack_exchange(int, double *) override;
|
||||||
int unpack_exchange(int, double *);
|
int unpack_exchange(int, double *) override;
|
||||||
int pack_restart(int, double *);
|
int pack_restart(int, double *) override;
|
||||||
void unpack_restart(int, int);
|
void unpack_restart(int, int) override;
|
||||||
int size_restart(int);
|
int size_restart(int) override;
|
||||||
int maxsize_restart();
|
int maxsize_restart() override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
class Region *region;
|
class Region *region;
|
||||||
|
|||||||
@ -26,20 +26,20 @@ namespace LAMMPS_NS {
|
|||||||
class FixNHIntel : public FixNH {
|
class FixNHIntel : public FixNH {
|
||||||
public:
|
public:
|
||||||
FixNHIntel(class LAMMPS *, int, char **);
|
FixNHIntel(class LAMMPS *, int, char **);
|
||||||
virtual ~FixNHIntel();
|
~FixNHIntel() override;
|
||||||
virtual void setup(int vflag);
|
void setup(int vflag) override;
|
||||||
void reset_dt();
|
void reset_dt() override;
|
||||||
virtual double memory_usage();
|
double memory_usage() override;
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
double *_dtfm;
|
double *_dtfm;
|
||||||
int _nlocal3, _nlocal_max;
|
int _nlocal3, _nlocal_max;
|
||||||
|
|
||||||
virtual void remap();
|
void remap() override;
|
||||||
virtual void nve_x();
|
void nve_x() override;
|
||||||
virtual void nve_v();
|
void nve_v() override;
|
||||||
virtual void nh_v_press();
|
void nh_v_press() override;
|
||||||
virtual void nh_v_temp();
|
void nh_v_temp() override;
|
||||||
};
|
};
|
||||||
|
|
||||||
}
|
}
|
||||||
|
|||||||
@ -32,7 +32,6 @@ namespace LAMMPS_NS {
|
|||||||
class FixNPTIntel : public FixNHIntel {
|
class FixNPTIntel : public FixNHIntel {
|
||||||
public:
|
public:
|
||||||
FixNPTIntel(class LAMMPS *, int, char **);
|
FixNPTIntel(class LAMMPS *, int, char **);
|
||||||
~FixNPTIntel() {}
|
|
||||||
};
|
};
|
||||||
|
|
||||||
} // namespace LAMMPS_NS
|
} // namespace LAMMPS_NS
|
||||||
|
|||||||
@ -32,12 +32,12 @@ namespace LAMMPS_NS {
|
|||||||
class FixNVEAsphereIntel : public FixNVE {
|
class FixNVEAsphereIntel : public FixNVE {
|
||||||
public:
|
public:
|
||||||
FixNVEAsphereIntel(class LAMMPS *, int, char **);
|
FixNVEAsphereIntel(class LAMMPS *, int, char **);
|
||||||
void init();
|
void init() override;
|
||||||
void setup(int vflag);
|
void setup(int vflag) override;
|
||||||
void initial_integrate(int);
|
void initial_integrate(int) override;
|
||||||
void final_integrate();
|
void final_integrate() override;
|
||||||
void reset_dt();
|
void reset_dt() override;
|
||||||
virtual double memory_usage();
|
double memory_usage() override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
double *_dtfm, *_inertia0, *_inertia1, *_inertia2;
|
double *_dtfm, *_inertia0, *_inertia1, *_inertia2;
|
||||||
|
|||||||
Some files were not shown because too many files have changed in this diff Show More
Reference in New Issue
Block a user